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Compound Detail

CHEMBL4084380

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

Basic Information

ChEMBL ID CHEMBL4084380
Phase Preclinical
Structure Type MOL
InChI Key KTCLPOUSDJTKJF-HZPDHXFCSA-N
3
Targets
6
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

437.4
MW (Da)
5.22
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.40
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 C22H29BrO4
MW 437.37
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 1.61

Activity Summary

Ki 6 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 8.54 8.325 2.9 2
Cannabinoid receptor 1
CHEMBL3571
 Ki 8.54 8.325 2.9 2
Cannabinoid receptor 2
CHEMBL5373
 Ki 8.49 8.49 3.2 2

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 2.9 nM 8.54 Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cells ... 25470070
Cannabinoid receptor 1 Ki = 2.9 nM 8.54 Binding Assay: All the cannabinoids discussed in this invention are tested for t... -
Cannabinoid receptor 2 Ki = 3.2 nM 8.49 Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells ... 25470070
Cannabinoid receptor 2 Ki = 3.2 nM 8.49 Binding Assay: All the cannabinoids discussed in this invention are tested for t... -
Cannabinoid receptor 1 Ki = 7.7 nM 8.11 Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes by scinti... 25470070
Cannabinoid receptor 2 Ki = 7.7 nM 8.11 Binding Assay: All the cannabinoids discussed in this invention are tested for t... -

Literature References

PubMed DOI Target Context # Activities
25470070 10.1021/jm501165d Cannabinoid receptor 2 2
25470070 10.1021/jm501165d Unchecked 1
25470070 10.1021/jm501165d Cannabinoid receptor 1 1

Data from ChEMBL 36 via Core Engine