NCGC 84


SMILES Cc1n(C/C=C/c2ccccc2)c2[n+](c1P(=S)(c1ccccc1)c1ccccc1)cccc2
InChIKey VSWYSDPXUHVQCG-DTQAZKPQSA-N

Chemical properties

Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 6
Molecular weight (Da) 465.2

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug No

Database connections

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
α2C ADA2C Human Adrenoceptors A pKi 6.65 6.65 6.65 ChEMBL
M5 ACM5 Human Acetylcholine (muscarinic) A pKi 6.29 6.29 6.29 ChEMBL
β3 ADRB3 Human Adrenoceptors A pKi 5.69 5.69 5.69 ChEMBL
M4 ACM4 Human Acetylcholine (muscarinic) A pKi 6.07 6.07 6.07 ChEMBL
α2A ADA2A Human Adrenoceptors A pKi 6.25 6.25 6.25 ChEMBL
M3 ACM3 Human Acetylcholine (muscarinic) A pKi 5.94 5.94 5.94 ChEMBL
M2 ACM2 Human Acetylcholine (muscarinic) A pKi 6.09 6.09 6.09 ChEMBL
M1 ACM1 Human Acetylcholine (muscarinic) A pKi 5.93 5.93 5.93 ChEMBL
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pKi 5.55 5.55 5.55 ChEMBL
κ OPRK Human Opioid A pKi 6.93 6.93 6.93 ChEMBL
μ OPRM Human Opioid A pKi 6.99 6.99 6.99 ChEMBL
H2 HRH2 Human Histamine A pKi 5.53 5.53 5.53 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
NPS NPSR1 Human Neuropeptide S A pA2 8.98 8.98 8.98 Guide to Pharmacology
CX3CR1 CX3C1 Human Chemokine A pIC50 5.21 5.21 5.21 ChEMBL
GPR35 GPR35 Human Orphan A pIC50 5.38 5.38 5.38 ChEMBL
FPR1 FPR1 Human Formylpeptide A pIC50 4.77 4.77 4.77 ChEMBL
GPR119 GP119 Human GPR18, GPR55 and GPR119 A pIC50 5.26 5.26 5.26 ChEMBL
AT1 AGTR1 Human Angiotensin A pIC50 5.38 5.38 5.38 ChEMBL
α2A ADA2A Human Adrenoceptors A pIC50 5.4 5.4 5.4 ChEMBL
M2 ACM2 Human Acetylcholine (muscarinic) A pIC50 5.49 5.49 5.49 ChEMBL
NPS NPSR1 Human Neuropeptide S A Potency 6.41 6.88 7.36 ChEMBL
NPS NPSR1 Human Neuropeptide S A pIC50 7.35 8.43 9.02 ChEMBL
μ OPRM Human Opioid A pIC50 6.24 6.24 6.24 ChEMBL
apelin APJ Human Apelin A pIC50 5.18 5.18 5.18 ChEMBL
FPR3 FPR3 Human Formylpeptide A pIC50 5.41 5.41 5.41 ChEMBL
S1P1 S1PR1 Human Lysophospholipid (S1P) A pIC50 5.47 5.47 5.47 ChEMBL
GPR183 GP183 Human Orphan A pIC50 5.32 5.32 5.32 ChEMBL
ADGRF1 AGRF1 Human ADGRF B2 pIC50 5.3 5.3 5.3 ChEMBL