alemcinal


SMILES CCN([C@H]1C[C@@H](C)O[C@H]([C@@H]1O)O[C@@H]1[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)C[C@](C2)(C)OC)[C@@H](C)C(=O)O[C@@H]([C@@H]([C@@H]([C@H](C2=C(C[C@@]1(C)O2)C)C)O)C)CC)C
InChIKey IWTSXJNGTTXMFK-KTQUSEMZSA-N

Chemical properties

Hydrogen bond acceptors 11
Hydrogen bond donors 2
Rotatable bonds 8
Molecular weight (Da) 697.5

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
A1 AA1R Human Adenosine A pKi 7.4 8.3 9.2 Guide to Pharmacology
A2A AA2AR Human Adenosine A pKi 6.6 6.9 7.2 Guide to Pharmacology
A2B AA2BR Human Adenosine A pKi 6.9 7.1 7.3 Guide to Pharmacology
A1 AA1R Rat Adenosine A pKi 9.0 9.37 9.74 Guide to Pharmacology
A2B AA2BR Mouse Adenosine A pKi 7.06 7.06 7.06 Guide to Pharmacology
A2B AA2BR Rat Adenosine A pKi 6.7 6.71 6.73 Guide to Pharmacology
A3 AA3R Rat Adenosine A pKi 4.37 5.98 7.6 Guide to Pharmacology
A2A AA2AR Rat Adenosine A pKi 6.3 6.55 6.8 Guide to Pharmacology
A1 AA1R Guinea pig Adenosine A pKi 8.19 8.23 8.53 ChEMBL
A3 AA3R Rat Adenosine A pKi 5.28 5.28 5.28 ChEMBL
A1 AA1R Bovine Adenosine A pKi 9.3 9.41 9.81 ChEMBL
A2A AA2AR Rat Adenosine A pKi 6.15 6.46 6.8 ChEMBL
A1 AA1R Rat Adenosine A pKi 8.42 9.24 9.68 ChEMBL
A1 AA1R Rat Adenosine A pKd 8.24 8.24 8.24 ChEMBL
A2B AA2BR Human Adenosine A pKi 5.13 6.93 7.29 ChEMBL
A3 AA3R Human Adenosine A pKi 5.4 5.88 6.7 ChEMBL
A2A AA2AR Human Adenosine A pKi 6.1 6.66 7.25 ChEMBL
A2A AA2AR Human Adenosine A pKd 6.97 7.04 7.12 ChEMBL
A1 AA1R Human Adenosine A pKi 7.02 8.56 9.33 ChEMBL
A1 AA1R Human Adenosine A pKd 8.43 8.5 8.57 ChEMBL
A1 AA1R Human Adenosine A pKi 7.89 8.86 9.85 PDSP Ki database
A3 AA3R Human Adenosine A pKi 5.4 6.02 6.61 PDSP Ki database
A2A AA2AR Human Adenosine A pKi 6.8 6.85 6.89 PDSP Ki database
A2B AA2BR Human Adenosine A pKi 7.14 7.28 7.4 PDSP Ki database
A1 AA1R Rat Adenosine A pKi 6.47 8.89 9.74 PDSP Ki database
A1 AA1R Bovine Adenosine A pKi 10.15 10.22 10.3 PDSP Ki database
A1 AA1R Guinea pig Adenosine A pKi 8.97 8.97 8.97 PDSP Ki database
A1 I3LEN5 Pig Adenosine A pKi 9.64 9.64 9.64 PDSP Ki database
A1 W5NSY2 Sheep Adenosine A pKi 10.0 10.0 10.0 PDSP Ki database
A2A AA2AR Rat Adenosine A pKi 6.33 6.33 6.33 PDSP Ki database
μ OPRM Human Opioid A pKi 5.0 5.0 5.0 PDSP Ki database
A3 AA3R Human Adenosine A pKi 5.4 6.01 6.61 Guide to Pharmacology
A2B AA2BR Rat Adenosine A pKi 6.73 6.73 6.73 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A1 AA1R Guinea pig Adenosine A pIC50 8.88 8.88 8.88 ChEMBL
A2A AA2AR Rat Adenosine A pIC50 5.96 5.96 5.96 ChEMBL
A1 AA1R Rat Adenosine A pIC50 8.22 8.29 8.33 ChEMBL
A2B AA2BR Human Adenosine A pIC50 7.37 7.89 8.42 ChEMBL
A2A AA2AR Human Adenosine A pIC50 6.58 6.71 6.88 ChEMBL
A1 AA1R Human Adenosine A pIC50 7.6 8.46 9.3 ChEMBL
A1 AA1R Human Adenosine A pEC50 6.03 7.43 8.82 ChEMBL
TSH TSHR Human Glycoprotein hormone A Potency 5.2 5.2 5.2 ChEMBL
M1 ACM1 Rat Acetylcholine (muscarinic) A Potency 4.65 4.65 4.65 ChEMBL