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Compound Detail

CHEMBL2177249

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CCCCCc1cc(OC)c2cc(Cc3cccc(OC)c3)c(=O)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2177249
Phase Preclinical
Structure Type MOL
InChI Key FUDLPNVYTSNVGM-UHFFFAOYSA-N
3
Targets
8
Activities
4
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

366.5
MW (Da)
5.13
ALogP
4
HBA
0
HBD
48.7
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26O4
MW 366.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.44

Activity Summary

EC50 4 meas. best 7.04
Ki 2 meas. best 7.35
IC50 1 meas. best 5.49
Kd 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL218
 Ki 7.35 7.35 45.0 1
Cannabinoid receptor 2
CHEMBL253
 EC50 7.04 7.04 92.0 2
Cannabinoid receptor 2
CHEMBL253
 Ki 6.84 6.84 143.0 1
Cannabinoid receptor 1
CHEMBL218
 EC50 6.37 6.37 430.0 2
G-protein coupled receptor 55
CHEMBL1075322
 IC50 5.49 5.49 3230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 Ki = 45.0 nM 7.35 Displacement of [3H]CP55,940 from human CB1 receptor expressed in CHO cells afte... 22916707
Cannabinoid receptor 2 EC50 = 92.0 nM 7.04 Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibi... 22916707
Cannabinoid receptor 2 EC50 = 92.0 nM 7.04 Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as incr... 23679955
Cannabinoid receptor 2 Ki = 143.0 nM 6.84 Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHO cells afte... 22916707
Cannabinoid receptor 1 EC50 = 430.0 nM 6.37 Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibi... 22916707
Cannabinoid receptor 1 EC50 = 430.0 nM 6.37 Agonist activity at human CB1 receptor expressed in CHOK1 cells assessed as incr... 23679955
G-protein coupled receptor 55 IC50 = 3230.0 nM 5.49 Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibiti... 23679955

Literature References

PubMed DOI Target Context # Activities
23679955 10.1021/jm4005175 G-protein coupled receptor 55 4
22916707 10.1021/jm3008213 Cannabinoid receptor 2 3
22916707 10.1021/jm3008213 Cannabinoid receptor 1 3
23679955 10.1021/jm4005175 Cannabinoid receptor 2 2
23679955 10.1021/jm4005175 Cannabinoid receptor 1 2
23679955 10.1021/jm4005175 N-arachidonyl glycine receptor 2

Data from ChEMBL 36 via Core Engine