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Compound Detail

CHEMBL4071389

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CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)OCCCC#N)cc1OC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4071389
Phase Preclinical
Structure Type MOL
InChI Key PGSJGFYQNYPKOJ-QZTJIDSGSA-N
3
Targets
7
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
5.13
ALogP
5
HBA
1
HBD
79.5
PSA (Ų)
0.42
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 C24H31NO4
MW 397.52
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 1.30

Activity Summary

Ki 6 meas. best 9.3
EC50 1 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL3571
 Ki 9.3 9.3 0.5 2
Cannabinoid receptor 2
CHEMBL5373
 Ki 9.15 9.125 0.7 2
Cannabinoid receptor 1
CHEMBL3571
 EC50 9.05 9.05 0.9 1
Cannabinoid receptor 2
CHEMBL253
 Ki 8.85 8.85 1.4 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.775 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 Ki = 0.5 nM 9.3 Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes by scinti... 25470070
Cannabinoid receptor 1 Ki = 0.5 nM 9.3 Binding Assay: All the cannabinoids discussed in this invention are tested for t... -
Cannabinoid receptor 2 Ki = 0.7 nM 9.15 Binding Assay: All the cannabinoids discussed in this invention are tested for t... -
Cannabinoid receptor 2 Ki = 0.8 nM 9.1 Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells ... 25470070
Cannabinoid receptor 1 EC50 = 0.9 nM 9.05 Agonist activity at CB1 receptor in rat brain membranes assessed as reduction in... 25470070
Cannabinoid receptor 2 Ki = 1.4 nM 8.85 Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cells ... 25470070
Cannabinoid receptor 2 Ki = 1.4 nM 8.85 Binding Assay: All the cannabinoids discussed in this invention are tested for t... -

Literature References

PubMed DOI Target Context # Activities
25470070 10.1021/jm501165d Rattus norvegicus 5
25470070 10.1021/jm501165d Cannabinoid receptor 1 4
25470070 10.1021/jm501165d Mus musculus 2
25470070 10.1021/jm501165d Cannabinoid receptor 2 2
25470070 10.1021/jm501165d Unchecked 1

Data from ChEMBL 36 via Core Engine