israpafant


SMILES CC(Cc1ccc(cc1)CCc1sc2c(c1)C(=NC(c1n2c(C)nn1)C)c1ccccc1Cl)C
InChIKey RMSWMRJVUJSDGN-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 6
Molecular weight (Da) 488.2

Drug properties

Molecular type Small molecule
Endogenous/Surrogate Surrogate
Approved drug No

Database connections

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
α1B ADA1B Rat Adrenoceptors A pKi 6.12 6.12 6.12 ChEMBL
α2B ADA2B Human Adrenoceptors A pKi 7.17 7.17 7.17 ChEMBL
α1A ADA1A Rat Adrenoceptors A pKi 6.8 6.8 6.8 ChEMBL
α2C ADA2C Human Adrenoceptors A pKi 6.79 6.79 6.79 ChEMBL
α1D ADA1D Human Adrenoceptors A pKi 6.63 6.63 6.63 ChEMBL
α2A ADA2A Human Adrenoceptors A pKi 7.82 7.82 7.82 ChEMBL
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pKi 7.21 7.21 7.21 ChEMBL
5-HT1A 5HT1A Rat 5-Hydroxytryptamine A pKi 5.93 5.93 5.93 ChEMBL
5-HT2C 5HT2C Human 5-Hydroxytryptamine A pKi 6.97 6.97 6.97 ChEMBL
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pKi 6.95 6.95 6.95 ChEMBL
α2A ADA2A Pig Adrenoceptors A pKi 7.24 7.24 7.24 PDSP Ki database
α2C ADA2C Human Adrenoceptors A pKi 6.35 6.35 6.35 PDSP Ki database
α2A ADA2A Human Adrenoceptors A pKi 7.66 7.66 7.66 PDSP Ki database
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pKi 8.16 8.16 8.16 Drug Central
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pKi 8.14 8.14 8.14 Drug Central
5-HT2C 5HT2C Human 5-Hydroxytryptamine A pKi 8.16 8.16 8.16 Drug Central
α1D ADA1D Human Adrenoceptors A pKi 8.17 8.17 8.17 Drug Central
α2A ADA2A Human Adrenoceptors A pKi 8.11 8.11 8.11 Drug Central
α2B ADA2B Human Adrenoceptors A pKi 8.14 8.14 8.14 Drug Central
α1B ADA1B Rat Adrenoceptors A pKi 8.21 8.21 8.21 Drug Central
5-HT1A 5HT1A Human 5-Hydroxytryptamine A pKi 8.23 8.23 8.23 Drug Central
α2B ADA2B Human Adrenoceptors A pKi 6.55 6.55 6.55 PDSP Ki database
α2C ADA2C Human Adrenoceptors A pKi 8.17 8.17 8.17 Drug Central
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
α2A ADA2A Human Adrenoceptors A pIC50 7.4 7.4 7.4 Guide to Pharmacology
α2B ADA2B Human Adrenoceptors A pIC50 6.8 6.8 6.8 Guide to Pharmacology
TA1 TAAR1 Human Trace amine A pEC50 7.05 7.05 7.05 ChEMBL
TA1 TAAR1 Human Trace amine A pIC50 5.93 5.93 5.93 ChEMBL
α1B ADA1B Rat Adrenoceptors A pIC50 5.87 5.87 5.87 ChEMBL
α2B ADA2B Human Adrenoceptors A pIC50 6.83 6.83 6.83 ChEMBL
α1A ADA1A Rat Adrenoceptors A pIC50 6.41 6.41 6.41 ChEMBL
M1 ACM1 Rat Acetylcholine (muscarinic) A Potency 5.6 5.6 5.6 ChEMBL
α2C ADA2C Human Adrenoceptors A pIC50 5.96 5.96 5.96 ChEMBL
α1D ADA1D Human Adrenoceptors A pIC50 6.33 6.33 6.33 ChEMBL
α2A ADA2A Human Adrenoceptors A pIC50 7.39 7.39 7.39 ChEMBL
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pIC50 7.01 7.01 7.01 ChEMBL
5-HT1A 5HT1A Rat 5-Hydroxytryptamine A pIC50 5.68 5.68 5.68 ChEMBL
5-HT2C 5HT2C Human 5-Hydroxytryptamine A pIC50 6.69 6.69 6.69 ChEMBL
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pIC50 6.41 6.41 6.41 ChEMBL
TA1 TAAR1 Human Trace amine A pEC50 8.15 8.15 8.15 Drug Central
5-HT1A 5HT1A Rat 5-Hydroxytryptamine A pIC50 8.25 8.25 8.25 Drug Central
α1A ADA1A Rat Adrenoceptors A pIC50 8.19 8.19 8.19 Drug Central
α2C ADA2C Human Adrenoceptors A pIC50 5.96 5.96 5.96 Guide to Pharmacology
NPS NPSR1 Human Neuropeptide S A Potency 5.5 5.5 5.5 ChEMBL
TSH TSHR Human Glycoprotein hormone A Potency 4.6 4.6 4.6 ChEMBL