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Compound Detail

CHEMBL460545

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O=C(c1ccccc1)c1cc(O)c(-c2cc(Cl)cc(Cl)c2)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL460545
Phase Preclinical
Structure Type MOL
InChI Key CRNLOOZHRPDURJ-UHFFFAOYSA-N
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

359.2
MW (Da)
5.30
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.62
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H12Cl2O3
MW 359.21
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.07

Activity Summary

Ki 8 meas. best 8.53
EC50 3 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 8.53 7.725 2.9 4
Cannabinoid receptor 1
CHEMBL218
 Ki 7.57 6.445 27.0 4
Cannabinoid receptor 2
CHEMBL253
 EC50 6.82 6.8133 153.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 2.94 nM 8.53 Binding affinity to human CB2 receptor transfected in HEK293 cells 19230659
Cannabinoid receptor 2 Ki = 2.94 nM 8.53 CB2 Receptor Binding Protocol: 15.3 ug of membranes (20 ul of 1:20 dilution in i... -
Cannabinoid receptor 1 Ki = 27.0 nM 7.57 Binding affinity to human CB1 receptor transfected in HEK293 cells 19230659
Cannabinoid receptor 1 Ki = 27.0 nM 7.57 CB1 Receptor Binding Protocol: 8 ug of membranes (20 ul of 1:8 dilution in incub... -
Cannabinoid receptor 2 Ki = 121.3 nM 6.92 Displacement of [3H]-CP55940 from CB2 receptor (unknown origin) expressed in CHO... 26275680
Cannabinoid receptor 2 Ki = 121.3 nM 6.92 Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor exp... 33550084
Cannabinoid receptor 2 EC50 = 153.0 nM 6.82 Inverse agonist activity at CB2 receptor (unknown origin) expressed in HEK cells... 26275680
Cannabinoid receptor 2 EC50 = 154.88 nM 6.81 Inverse agonist activity at human recombinant cannabinoid CB2 receptor expressed... 33550084
Cannabinoid receptor 2 EC50 = 154.88 nM 6.81 Inverse agonist activity at cannabinoid CB2 receptor in human U2OS cells assesse... 33550084
Cannabinoid receptor 1 Ki = 4778.0 nM 5.32 Displacement of [3H]-CP55940 from CB1 receptor (unknown origin) expressed in CHO... 26275680
Cannabinoid receptor 1 Ki = 4778.0 nM 5.32 Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor exp... 33550084

Literature References

PubMed DOI Target Context # Activities
33550084 10.1016/j.bmc.2021.116035 Cannabinoid receptor 1 5
33550084 10.1016/j.bmc.2021.116035 Cannabinoid receptor 2 5
26275680 10.1016/j.bmc.2015.07.057 Cannabinoid receptor 2 4
26275680 10.1016/j.bmc.2015.07.057 Cannabinoid receptor 1 3
19230659 10.1016/j.bmcl.2009.01.100 Cannabinoid receptor 2 1
19230659 10.1016/j.bmcl.2009.01.100 Cannabinoid receptor 1 1
19230659 10.1016/j.bmcl.2009.01.100 Unchecked 1
26275680 10.1016/j.bmc.2015.07.057 Unchecked 1
33550084 10.1016/j.bmc.2021.116035 Unchecked 1

Data from ChEMBL 36 via Core Engine