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Compound Detail

CHEMBL123916

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CC1=C(CCN2CCOCC2)c2ccccc2/C1=C/c1cccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL123916
Phase Preclinical
Structure Type MOL
InChI Key XVYHROZUQPHJKX-ZXVVBBHZSA-N
6
Targets
9
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

381.5
MW (Da)
5.89
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.56
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27NO
MW 381.52
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.83

Activity Summary

Ki 6 meas. best 8.69
IC50 2 meas. best 7.35
EC50 1 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 8.69 8.69 2.0 1
Cannabinoid receptor 1
CHEMBL218
 Ki 8.55 7.835 2.8 4
Mus musculus
CHEMBL375
 IC50 7.35 7.35 45.0 1
Cavia porcellus
CHEMBL369
 EC50 7.28 7.28 52.9 1
Unchecked
CHEMBL612545
 Ki 6.33 6.33 466.0 1
Cannabinoid receptor
CHEMBL2111385
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 2.05 nM 8.69 Compound was evaluated for its binding affinity against Cannabinoid receptor 2 i... 9857088
Cannabinoid receptor 1 Ki = 2.84 nM 8.55 Displacement of [3H]-CP55940 from human CB1 receptor 27482723
Cannabinoid receptor 1 Ki = 2.89 nM 8.54 Compound was evaluated for its binding affinity against Cannabinoid receptor 1 i... 9857088
Cannabinoid receptor 1 Ki = 9.44 nM 8.03 Compound was evaluated for its binding affinity against Cannabinoid receptor 1 i... 9857088
Mus musculus IC50 = 45.0 nM 7.35 Concentration required for inhibition of electrically stimulated contraction of ... -
Cavia porcellus EC50 = 52.86 nM 7.28 Compound was evaluated for inhibition of electrically evoked contractions of the... 9857088
Unchecked Ki = 466.0 nM 6.33 Displacement of [3H]-WIN55212-2 from HEK293 cell membrane lacking CB1R and CB2R ... 36708677
Cannabinoid receptor 1 Ki = 602.0 nM 6.22 Compound was evaluated for its binding affinity against Cannabinoid receptor 1 i... 9857088
Cannabinoid receptor IC50 = 10000.0 nM 5.0 Displacement of 0.5 nM [3H](R)-(+)-WIN-55212-2 from Cannabinoid receptor of rat ... -

Literature References

PubMed DOI Target Context # Activities
9857088 10.1021/jm9801197 Cannabinoid receptor 1 3
- 10.1016/0960-894X(95)00040-Z Mus musculus 2
9857088 10.1021/jm9801197 Cannabinoid receptor 2 1
9857088 10.1021/jm9801197 Cavia porcellus 1
- 10.1016/0960-894X(95)00040-Z Prostaglandin-H2 D-isomerase 1
- 10.1016/0960-894X(95)00040-Z Cannabinoid receptor 1
27482723 10.1021/acs.jmedchem.6b00516 Cannabinoid receptor 1 1
36708677 10.1016/j.ejmech.2023.115123 Unchecked 1

Data from ChEMBL 36 via Core Engine