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Compound Detail

CHEMBL2380417

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CCCCn1cc(C(=O)c2cccc3ccccc23)c2cccc(O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2380417
Phase Preclinical
Structure Type MOL
InChI Key RERSSQCTZKUWMM-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
5.53
ALogP
3
HBA
1
HBD
42.2
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21NO2
MW 343.43
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.40

Activity Summary

Ki 6 meas. best 7.62
IC50 2 meas. best 6.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL3037
 Ki 7.62 7.3833 24.2 3
Cannabinoid receptor 2
CHEMBL253
 Ki 7.11 6.94 78.3 3
Cannabinoid receptor 1
CHEMBL3037
 IC50 6.65 6.65 225.0 1
Unchecked
CHEMBL612545
 IC50 6.65 6.65 225.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 Ki = 24.2 nM 7.62 Agonist activity at CB1 receptor in mouse Neuro2a cells assessed as inhibition o... 23631463
Cannabinoid receptor 1 Ki = 24.2 nM 7.62 Functional Assay: A functional assay screen for the inhibition of adenylate cycl... -
Cannabinoid receptor 2 Ki = 78.3 nM 7.11 Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhi... 23631463
Cannabinoid receptor 2 Ki = 78.3 nM 7.11 Functional Assay: A functional assay screen for the inhibition of adenylate cycl... -
Cannabinoid receptor 1 Ki = 122.2 nM 6.91 Competition Receptor Binding Assay: Competition receptor binding was performed a... -
Cannabinoid receptor 1 IC50 = 225.0 nM 6.65 Agonist activity at CB1 receptor in mouse Neuro2a cells assessed as inhibition o... 23631463
Unchecked IC50 = 225.0 nM 6.65 Functional Assay: A functional assay screen for the inhibition of adenylate cycl... -
Cannabinoid receptor 2 Ki = 251.0 nM 6.6 Competition Receptor Binding Assay: Competition receptor binding was performed a... -

Literature References

PubMed DOI Target Context # Activities
23631463 10.1021/jm400268b Cannabinoid receptor 1 4
23631463 10.1021/jm400268b Cannabinoid receptor 2 3

Data from ChEMBL 36 via Core Engine