etalocib


SMILES CCCc1c(OCCCOc2cc(O)c(cc2CC)c2ccc(cc2)F)cccc1Oc1ccccc1C(=O)O
InChIKey YFIZRWPXUYFCSN-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 13
Molecular weight (Da) 544.2

Drug properties

Molecular type Small molecule
Endogenous/Surrogate Surrogate
Approved drug Yes

Database connections

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
5-HT1A 5HT1A Human 5-Hydroxytryptamine A pKi 6.8 6.8 6.8 Guide to Pharmacology
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pKi 7.1 7.4 7.7 Guide to Pharmacology
D2 DRD2 Human Dopamine A pKi 7.0 7.9 8.8 Guide to Pharmacology
D3 DRD3 Human Dopamine A pKi 7.0 7.8 8.6 Guide to Pharmacology
H1 HRH1 Human Histamine A pKi 6.2 6.2 6.2 Guide to Pharmacology
D3 DRD3 Rat Dopamine A pKi 7.4 7.4 7.4 Guide to Pharmacology
5-HT7 5HT7R Rat 5-Hydroxytryptamine A pKi 9.3 9.3 9.3 Guide to Pharmacology
D2 DRD2 Rat Dopamine A pKi 7.6 7.6 7.6 Guide to Pharmacology
D2 DRD2 Bovine Dopamine A pKi 9.22 9.22 9.22 ChEMBL
5-HT7 5HT7R Rat 5-Hydroxytryptamine A pKi 9.3 9.3 9.3 ChEMBL
5-HT6 5HT6R Human 5-Hydroxytryptamine A pKi 7.15 7.15 7.15 ChEMBL
D2 DRD2 Human Dopamine A pKi 7.92 7.92 7.93 ChEMBL
D2 DRD2 Human Dopamine A pKd 7.54 7.54 7.54 ChEMBL
5-HT6 5HT6R Rat 5-Hydroxytryptamine A pKi 7.15 7.15 7.15 PDSP Ki database
D1 DRD1 Human Dopamine A pKi 5.0 5.0 5.0 PDSP Ki database
5-HT7 5HT7R Rat 5-Hydroxytryptamine A pKi 9.3 9.3 9.3 PDSP Ki database
D2 DRD2 Human Dopamine A pKi 7.54 8.86 10.22 PDSP Ki database
5-HT1A 5HT1A Human 5-Hydroxytryptamine A pKi 6.19 6.46 7.06 PDSP Ki database
D3 DRD3 Human Dopamine A pKi 7.96 9.05 9.7 PDSP Ki database
5-HT2C 5HT2C Rat 5-Hydroxytryptamine A pKi 5.0 5.26 5.8 PDSP Ki database
D2 DRD2 Rat Dopamine A pKi 8.6 8.77 9.42 PDSP Ki database
5-HT2C 5HT2C Human 5-Hydroxytryptamine A pKi 5.47 5.92 6.24 PDSP Ki database
D1 DRD1 Bovine Dopamine A pKi 5.12 5.24 5.39 PDSP Ki database
D2 DRD2 Bovine Dopamine A pKi 9.09 9.19 9.22 PDSP Ki database
D3 DRD3 Rat Dopamine A pKi 8.43 8.62 8.82 PDSP Ki database
D2 DRD2 Mouse Dopamine A pKi 9.72 9.72 9.72 PDSP Ki database
5-HT1D 5HT1D Human 5-Hydroxytryptamine A pKi 5.51 5.51 5.51 PDSP Ki database
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pKi 7.11 7.52 7.84 PDSP Ki database
H1 HRH1 Human Histamine A pKi 6.16 6.88 7.6 PDSP Ki database
M3 ACM3 Human Acetylcholine (muscarinic) A pKi 5.71 5.71 5.71 PDSP Ki database
α2A ADA2A Human Adrenoceptors A pKi 5.8 5.8 5.8 PDSP Ki database
α2B ADA2B Human Adrenoceptors A pKi 6.09 6.09 6.09 PDSP Ki database
5-HT6 5HT6R Human 5-Hydroxytryptamine A pKi 7.15 7.15 7.15 PDSP Ki database
5-HT7 5HT7R Human 5-Hydroxytryptamine A pKi 9.3 9.3 9.3 PDSP Ki database
α2C ADA2C Human Adrenoceptors A pKi 6.42 6.42 6.42 PDSP Ki database
D4 DRD4 Rat Dopamine A pKi 7.37 7.45 7.52 PDSP Ki database
M3 ACM3 Rat Acetylcholine (muscarinic) A pKi 5.71 5.71 5.71 PDSP Ki database
D4 DRD4 Human Dopamine A pKi 8.06 8.06 8.06 Drug Central
5-HT1A 5HT1A Human 5-Hydroxytryptamine A pKi 8.18 8.18 8.18 Drug Central
5-HT1D 5HT1D Human 5-Hydroxytryptamine A pKi 8.26 8.26 8.26 Drug Central
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pKi 8.12 8.12 8.12 Drug Central
5-HT2C 5HT2C Human 5-Hydroxytryptamine A pKi 8.22 8.22 8.22 Drug Central
5-HT6 5HT6R Human 5-Hydroxytryptamine A pKi 8.15 8.15 8.15 Drug Central
5-HT7 5HT7R Human 5-Hydroxytryptamine A pKi 8.03 8.03 8.03 Drug Central
M3 ACM3 Human Acetylcholine (muscarinic) A pKi 8.24 8.24 8.24 Drug Central
α1A ADA1A Human Adrenoceptors A pKi 8.17 8.17 8.17 Drug Central
α2A ADA2A Human Adrenoceptors A pKi 8.24 8.24 8.24 Drug Central
α2B ADA2B Human Adrenoceptors A pKi 8.22 8.22 8.22 Drug Central
α2C ADA2C Human Adrenoceptors A pKi 8.19 8.19 8.19 Drug Central
D2 DRD2 Human Dopamine A pKi 8.05 8.05 8.05 Drug Central
D3 DRD3 Human Dopamine A pKi 8.04 8.04 8.04 Drug Central
H1 HRH1 Human Histamine A pKi 8.17 8.17 8.17 Drug Central
H4 HRH4 Human Histamine A pKi 8.24 8.24 8.24 Drug Central
5-HT6 5HT6R Rat 5-Hydroxytryptamine A pKi 8.14 8.14 8.14 Drug Central
5-HT7 5HT7R Rat 5-Hydroxytryptamine A pKi 8.03 8.03 8.03 Drug Central
α1D ADA1D Human Adrenoceptors A pKi 6.7 6.7 6.7 PDSP Ki database
D4 DRD4 Human Dopamine A pKi 8.74 8.74 8.74 PDSP Ki database
H4 HRH4 Human Histamine A pKi 5.7 5.7 5.7 ChEMBL
5-HT6 5HT6R Rat 5-Hydroxytryptamine A pKi 7.2 7.2 7.2 Guide to Pharmacology
D2 DRD2 Bovine Dopamine A pKi 8.04 8.04 8.04 Drug Central
D1 DRD1 Rat Dopamine A pKi 5.85 5.85 5.85 PDSP Ki database
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
M1 ACM1 Rat Acetylcholine (muscarinic) A Potency 4.8 4.92 5.05 ChEMBL
δ OPRD Human Opioid A pIC50 5.42 5.42 5.42 ChEMBL
κ OPRK Human Opioid A pIC50 6.0 6.0 6.0 ChEMBL
μ OPRM Human Opioid A pIC50 6.43 6.43 6.43 ChEMBL
δ OPRD Human Opioid A pIC50 8.27 8.27 8.27 Drug Central
κ OPRK Human Opioid A pIC50 8.22 8.22 8.22 Drug Central
μ OPRM Human Opioid A pIC50 8.19 8.19 8.19 Drug Central
NPS NPSR1 Human Neuropeptide S A Potency 4.9 5.05 5.2 ChEMBL
TSH TSHR Human Glycoprotein hormone A Potency 4.5 4.5 4.5 ChEMBL