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Compound Detail

CHEMBL495528

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CC1(Cc2ccccc2)COc2cc(C(=O)N3CCCCC3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL495528
Phase Preclinical
Structure Type MOL
InChI Key ZEMCXAZYSOBAGF-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
4.21
ALogP
2
HBA
0
HBD
29.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25NO2
MW 335.45
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.20

Activity Summary

Ki 6 meas. best 6.62
EC50 3 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL2470
 EC50 7.66 7.66 21.7 1
Cannabinoid receptor 2
CHEMBL253
 EC50 6.89 6.845 128.0 2
Cannabinoid receptor 2
CHEMBL2470
 Ki 6.62 6.62 238.0 1
Cannabinoid receptor 2
CHEMBL253
 Ki 6.38 6.38 422.0 4
Cannabinoid receptor 1
CHEMBL3571
 Ki 5.59 5.59 2565.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 EC50 = 21.7 nM 7.66 cAMP Activation Assay: The compound of Example 3 was tested for agonist activity... -
Cannabinoid receptor 2 EC50 = 128.0 nM 6.89 GTPγ[35S] Functional Assay: Functional activity was evaluated using GTPγ[35S] as... -
Cannabinoid receptor 2 EC50 = 160.09 nM 6.8 GTPγ[35S] Functional Assay: Functional activity was evaluated using GTPγ[35S] as... -
Cannabinoid receptor 2 Ki = 238.0 nM 6.62 Displacement of [3H]-CP55940 from rat CB2 receptor expressed in CHO-K1 cells by ... 23865723
Cannabinoid receptor 2 Ki = 422.0 nM 6.38 Displacement of [3H]CP 55940 from human CB2 receptor in cell free system 21183257
Cannabinoid receptor 2 Ki = 422.0 nM 6.38 Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO-K1 cells b... 23865723
Cannabinoid receptor 2 Ki = 422.0 nM 6.38 Displacement of human recombinant CB2 receptor expressed in HEK293 cell membrane... -
Cannabinoid receptor 2 Ki = 422.0 nM 6.38 Binding Assay: Cell membrane homogenates (15 μg protein) were incubated for 120 ... -
Cannabinoid receptor 1 Ki = 2565.0 nM 5.59 Displacement of [3H]SR141716A from rat CB1 receptor expressed in CHO-K1 cells by... 23865723

Literature References

PubMed DOI Target Context # Activities
23865723 10.1021/jm4005626 Rattus norvegicus 2
23865723 10.1021/jm4005626 Cannabinoid receptor 1 2
23865723 10.1021/jm4005626 Cannabinoid receptor 2 2
19115816 10.1021/jm801353p Rattus norvegicus 1
21183257 10.1016/j.ejmech.2010.11.034 Cannabinoid receptor 1 1
21183257 10.1016/j.ejmech.2010.11.034 Cannabinoid receptor 2 1
21183257 10.1016/j.ejmech.2010.11.034 Unchecked 1
23865723 10.1021/jm4005626 Unchecked 1
- 10.1039/C4MD00232F Cannabinoid receptor 1 1
- 10.1039/C4MD00232F Cannabinoid receptor 2 1
- 10.1039/C4MD00232F Unchecked 1

Data from ChEMBL 36 via Core Engine