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Compound Detail

CHEMBL1289260

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COc1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1289260
Phase Preclinical
Structure Type MOL
InChI Key OVFMMJNKICPJJH-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

304.8
MW (Da)
3.71
ALogP
2
HBA
2
HBD
50.4
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17ClN2O2
MW 304.78
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.48

Activity Summary

IC50 4 meas. best 6.67
EC50 3 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL218
 IC50 6.67 5.7667 213.8 3
N-formyl peptide receptor 2
CHEMBL4227
 EC50 6.4 6.2667 400.0 3
Cannabinoid receptor 1
CHEMBL3037
 IC50 5.43 5.43 3715.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 IC50 = 213.8 nM 6.67 Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 c... 34929081
N-formyl peptide receptor 2 EC50 = 400.0 nM 6.4 Agonist activity against human FPR2 expressed in human HL60 cells by Fluo-4AM dy... 25882522
N-formyl peptide receptor 2 EC50 = 400.0 nM 6.4 Agonist activity at FPR2 (unknown origin) in HEK293 cells 38199163
N-formyl peptide receptor 2 EC50 = 990.0 nM 6.0 Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15... 32407089
Cannabinoid receptor 1 IC50 = 3715.35 nM 5.43 Allosteric antagonist activity against mouse CB1 receptor expressed in HEK293 ce... 34929081
Cannabinoid receptor 1 IC50 = 4168.69 nM 5.38 Antagonist activity at N-terminal tagged human CB1 receptor transfected with HEK... 34929081
Cannabinoid receptor 1 IC50 = 5623.41 nM 5.25 Allosteric antagonist activity against human CB1 receptor expressed in HEK293 ce... 34929081

Literature References

PubMed DOI Target Context # Activities
34929081 10.1021/acs.jmedchem.1c01432 Cannabinoid receptor 1 5
34929081 10.1021/acs.jmedchem.1c01432 Cannabinoid receptor 2 2
20870313 10.1016/j.ejmech.2010.09.001 N-formyl peptide receptor 2 1
25882522 10.1016/j.bmc.2015.03.062 N-formyl peptide receptor 2 1
29869888 10.1021/acs.jmedchem.8b00052 NCI-H2122 1
32407089 10.1021/acs.jmedchem.9b02101 N-formyl peptide receptor 2 1
38199163 10.1016/j.ejmech.2023.115989 N-formyl peptide receptor 2 1

Data from ChEMBL 36 via Core Engine