JTC-801


SMILES CCc1ccc(cc1)OCc1ccccc1C(=O)Nc1ccc2c(c1)c(N)cc(n2)C
InChIKey VTGBZWHPJFMTKS-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 6
Molecular weight (Da) 411.2

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
NOP OPRX Human Opioid A pKi 8.1 8.1 8.1 Guide to Pharmacology
5-HT1D 5HT1D Human 5-Hydroxytryptamine A pKi 5.56 5.56 5.56 ChEMBL
α1B ADA1B Human Adrenoceptors A pKi 5.45 5.45 5.45 ChEMBL
α1D ADA1D Human Adrenoceptors A pKi 5.68 5.68 5.68 ChEMBL
α2B ADA2B Human Adrenoceptors A pKi 5.5 5.5 5.5 ChEMBL
β3 ADRB3 Human Adrenoceptors A pKi 5.2 5.2 5.2 ChEMBL
M4 ACM4 Human Acetylcholine (muscarinic) A pKi 5.71 5.71 5.71 ChEMBL
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pKi 6.64 6.64 6.64 ChEMBL
5-HT2C 5HT2C Human 5-Hydroxytryptamine A pKi 6.48 6.48 6.48 ChEMBL
M1 ACM1 Human Acetylcholine (muscarinic) A pKi 5.63 5.63 5.63 ChEMBL
δ OPRD Human Opioid A pKi 5.06 5.06 5.06 ChEMBL
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pKi 6.26 6.26 6.26 ChEMBL
μ OPRM Human Opioid A pKi 6.3 6.76 6.99 ChEMBL
5-HT5A 5HT5A Human 5-Hydroxytryptamine A pKi 5.61 5.61 5.61 ChEMBL
κ OPRK Human Opioid A pKi 5.98 5.98 5.98 ChEMBL
NOP OPRX Human Opioid A pKi 8.09 8.09 8.09 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
FPR3 FPR3 Human Formylpeptide A pIC50 5.46 5.46 5.46 ChEMBL
GPR183 GP183 Human Orphan A pIC50 5.73 5.73 5.73 ChEMBL
ADGRF1 AGRF1 Human ADGRF B2 pIC50 5.55 5.55 5.55 ChEMBL
CX3CR1 CX3C1 Human Chemokine A pIC50 5.58 5.58 5.58 ChEMBL
GPR35 GPR35 Human Orphan A pIC50 5.35 5.35 5.35 ChEMBL
FPR1 FPR1 Human Formylpeptide A pIC50 5.51 5.51 5.51 ChEMBL
AT1 AGTR1 Human Angiotensin A pIC50 5.36 5.36 5.36 ChEMBL
FFA4 FFAR4 Human Free fatty acid A pIC50 4.99 4.99 4.99 ChEMBL
α2A ADA2A Human Adrenoceptors A pIC50 5.41 5.41 5.41 ChEMBL
S1P1 S1PR1 Human Lysophospholipid (S1P) A pIC50 5.5 5.5 5.5 ChEMBL
M2 ACM2 Human Acetylcholine (muscarinic) A pIC50 5.4 5.4 5.4 ChEMBL
apelin APJ Human Apelin A pIC50 5.47 5.47 5.47 ChEMBL
μ OPRM Human Opioid A pIC50 5.82 5.82 5.82 ChEMBL
GLP-1 GLP1R Human Glucagon B1 pIC50 5.41 5.41 5.41 ChEMBL
κ OPRK Human Opioid A pIC50 5.12 5.12 5.12 ChEMBL
NOP OPRX Human Opioid A pIC50 7.52 7.52 7.52 ChEMBL
GPR119 GP119 Human GPR18, GPR55 and GPR119 A pIC50 5.4 5.4 5.4 ChEMBL