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Compound Detail

CHEMBL4464917

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O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2ccccc2Cl)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4464917
Phase Preclinical
Structure Type MOL
InChI Key IWZSXNAYGNWSMQ-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

363.3
MW (Da)
6.37
ALogP
2
HBA
2
HBD
41.1
PSA (Ų)
0.56
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12Cl2N2OS
MW 363.27
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.69

Activity Summary

IC50 7 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL218
 IC50 7.68 6.7233 21.0 3
Cannabinoid receptor 1
CHEMBL3037
 IC50 6.69 6.565 204.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 IC50 = 21.0 nM 7.68 Allosteric modulator activity at human CB1 receptor expressed in CHO-RD-HGA16 ce... 31596583
Cannabinoid receptor 1 IC50 = 204.0 nM 6.69 Allosteric modulator activity at CB1 receptor in mouse cerebellar membranes asse... 31596583
Cannabinoid receptor 1 IC50 = 204.17 nM 6.69 Allosteric modulator activity at CB1 receptor in mouse cerebellar membranes asse... 31596583
Cannabinoid receptor 1 IC50 = 272.0 nM 6.57 Allosteric modulator activity at human CB1 receptor expressed in HEK293 cell mem... 31596583
Cannabinoid receptor 1 IC50 = 363.0 nM 6.44 Allosteric modulator activity at CB1 receptor in mouse cerebellar membranes asse... 31596583
Cannabinoid receptor 1 IC50 = 363.08 nM 6.44 Allosteric modulator activity at CB1 receptor in mouse cerebellar membranes asse... 31596583
Cannabinoid receptor 1 IC50 = 1190.0 nM 5.92 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