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Compound Detail

CHEMBL4513477

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COc1cccc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4513477
Phase Preclinical
Structure Type MOL
InChI Key ONNBCDSUCDVCHG-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

358.9
MW (Da)
5.72
ALogP
3
HBA
2
HBD
50.4
PSA (Ų)
0.63
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15ClN2O2S
MW 358.85
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.59

Activity Summary

IC50 7 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL218
 IC50 7.21 5.9633 61.0 3
Cannabinoid receptor 1
CHEMBL3037
 IC50 5.79 5.655 1621.8 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 IC50 = 61.0 nM 7.21 Allosteric modulator activity at human CB1 receptor expressed in CHO-RD-HGA16 ce... 31596583
Cannabinoid receptor 1 IC50 = 1622.0 nM 5.79 Allosteric modulator activity at CB1 receptor in mouse cerebellar membranes asse... 31596583
Cannabinoid receptor 1 IC50 = 1621.81 nM 5.79 Allosteric modulator activity at CB1 receptor in mouse cerebellar membranes asse... 31596583
Cannabinoid receptor 1 IC50 = 3020.0 nM 5.52 Allosteric modulator activity at CB1 receptor in mouse cerebellar membranes asse... 31596583
Cannabinoid receptor 1 IC50 = 3019.95 nM 5.52 Allosteric modulator activity at CB1 receptor in mouse cerebellar membranes asse... 31596583
Cannabinoid receptor 1 IC50 = 3280.0 nM 5.48 Allosteric modulator activity at human CB1 receptor expressed in HEK293 cell mem... 31596583
Cannabinoid receptor 1 IC50 = 6350.0 nM 5.2 Allosteric modulator activity at human CB1 receptor expressed in HEK293 cells as... 31596583

Literature References

PubMed DOI Target Context # Activities
31596583 10.1021/acs.jmedchem.9b01161 Cannabinoid receptor 1 10
31596583 10.1021/acs.jmedchem.9b01161 Cannabinoid receptor 2 3

Data from ChEMBL 36 via Core Engine