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Compound Detail

CHEMBL4590582

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O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2ccc(F)cc2F)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4590582
Phase Preclinical
Structure Type MOL
InChI Key BIRXGLNJESDGTF-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

364.8
MW (Da)
5.99
ALogP
2
HBA
2
HBD
41.1
PSA (Ų)
0.59
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 C17H11ClF2N2OS
MW 364.80
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.94

Activity Summary

IC50 7 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL218
 IC50 7.66 6.7933 22.0 3
Cannabinoid receptor 1
CHEMBL3037
 IC50 7.32 7.09 47.9 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 IC50 = 22.0 nM 7.66 Allosteric modulator activity at human CB1 receptor expressed in CHO-RD-HGA16 ce... 31596583
Cannabinoid receptor 1 IC50 = 48.0 nM 7.32 Allosteric modulator activity at CB1 receptor in mouse cerebellar membranes asse... 31596583
Cannabinoid receptor 1 IC50 = 47.86 nM 7.32 Allosteric modulator activity at CB1 receptor in mouse cerebellar membranes asse... 31596583
Cannabinoid receptor 1 IC50 = 84.0 nM 7.08 Allosteric modulator activity at human CB1 receptor expressed in HEK293 cell mem... 31596583
Cannabinoid receptor 1 IC50 = 138.0 nM 6.86 Allosteric modulator activity at CB1 receptor in mouse cerebellar membranes asse... 31596583
Cannabinoid receptor 1 IC50 = 138.04 nM 6.86 Allosteric modulator activity at CB1 receptor in mouse cerebellar membranes asse... 31596583
Cannabinoid receptor 1 IC50 = 2290.0 nM 5.64 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