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Compound Detail

CHEMBL1542604

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COc1ccc(-c2[nH]nc(C)c2-c2ccc(Cl)cc2)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1542604
Phase Preclinical
Structure Type MOL
InChI Key GOFMZYXSJNCELR-UHFFFAOYSA-N
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

314.8
MW (Da)
4.42
ALogP
3
HBA
2
HBD
58.1
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15ClN2O2
MW 314.77
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.51

Activity Summary

EC50 6 meas. best 5.32
IC50 6 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL218
 IC50 6.26 6.24 548.0 2
Cannabinoid receptor 2
CHEMBL253
 EC50 5.32 5.295 4810.0 2
Cannabinoid receptor 2
CHEMBL253
 IC50 5.32 5.3 4830.0 2
Streptokinase A
CHEMBL1293228
 EC50 5.19 5.1 6516.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.01 5.01 9864.0 1
G-protein coupled receptor 55
CHEMBL1075322
 IC50 4.96 4.915 10900.0 2
Streptococcus
CHEMBL612313
 EC50 4.95 4.95 11116.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 IC50 = 548.0 nM 6.26 PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 usin... -
Cannabinoid receptor 1 IC50 = 607.0 nM 6.22 PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 usin... -
Cannabinoid receptor 2 EC50 = 4810.0 nM 5.32 PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using a... -
Cannabinoid receptor 2 IC50 = 4830.0 nM 5.32 PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 usin... -
Cannabinoid receptor 2 IC50 = 5220.0 nM 5.28 PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 usin... -
Cannabinoid receptor 2 EC50 = 5400.0 nM 5.27 PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using a... -
Streptokinase A EC50 = 6516.0 nM 5.19 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 9864.0 nM 5.01 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 9859.0 nM 5.01 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
G-protein coupled receptor 55 IC50 = 10900.0 nM 4.96 PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-... -
Streptococcus EC50 = 11116.0 nM 4.95 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
G-protein coupled receptor 55 IC50 = 13400.0 nM 4.87 PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-... -

Data from ChEMBL 36 via Core Engine