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Compound Detail

CHEMBL4443032

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O=C(Nc1ccc(Cl)cc1)Nc1cc(-c2ccccc2)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4443032
Phase Preclinical
Structure Type MOL
InChI Key LPSFTIULMCSKFA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

323.8
MW (Da)
5.05
ALogP
2
HBA
2
HBD
54.0
PSA (Ų)
0.71
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 C18H14ClN3O
MW 323.78
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.46

Activity Summary

IC50 1 meas. best 6.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL218
 IC50 6.81 6.81 156.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 IC50 = 156.0 nM 6.81 Allosteric modulator activity at human CB1 receptor expressed in CHO-RD-HGA16 ce... 31596583

Literature References

PubMed DOI Target Context # Activities
31596583 10.1021/acs.jmedchem.9b01161 Cannabinoid receptor 1 6
31596583 10.1021/acs.jmedchem.9b01161 Cannabinoid receptor 2 3

Data from ChEMBL 36 via Core Engine