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Compound Detail

CHEMBL19847

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CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL19847
Phase Preclinical
Structure Type MOL
InChI Key UVQIBKXDOZWHFU-WOJBJXKFSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

368.6
MW (Da)
7.01
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H36O2
MW 368.56
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 2.14

Activity Summary

Ki 11 meas. best 9.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL218
 Ki 9.36 9.27 0.4 4
Cannabinoid receptor 1
CHEMBL3571
 Ki 9.36 9.01 0.4 2
Cannabinoid receptor 2
CHEMBL253
 Ki 9.07 9.0633 0.9 3
Cannabinoid receptor 2
CHEMBL5373
 Ki 9.07 8.775 0.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 Ki = 0.44 nM 9.36 Binding affinity for Cannabinoid receptor 1 by the ability to displace radiolabe... 12443781
Cannabinoid receptor 1 Ki = 0.4365 nM 9.36 Binding affinity at CB1 receptor 17980589
Cannabinoid receptor 1 Ki = 0.44 nM 9.36 Binding affinity to CB1 receptor 17521177
Cannabinoid receptor 1 Ki = 0.4365 nM 9.36 Binding affinity to CB1 receptor 17521177
Cannabinoid receptor 2 Ki = 0.86 nM 9.07 Binding affinity for Cannabinoid receptor 2 by the ability to displace radiolabe... 12443781
Cannabinoid receptor 2 Ki = 0.86 nM 9.07 Binding affinity to CB2 receptor 17521177
Cannabinoid receptor 2 Ki = 0.8511 nM 9.07 Binding affinity to CB2 receptor 17521177
Cannabinoid receptor 2 Ki = 0.9 nM 9.05 Displacement of [3H]CP 55940 from human CB2 receptor in cell free system 21183257
Cannabinoid receptor 1 Ki = 1.0 nM 9.0 Displacement of [3H]CP 55940 from human CB1 receptor in cell free system 21183257
Cannabinoid receptor 1 Ki = 2.17 nM 8.66 The compound was evaluated for its affinity towards cannabinoid receptor 1 (CB1)... 9544219
Cannabinoid receptor 2 Ki = 3.3 nM 8.48 The compound was evaluated for its affinity towards cannabinoid receptor 2 (CB2)... 9544219

Literature References

PubMed DOI Target Context # Activities
17521177 10.1021/jm0610705 Cannabinoid receptor 1 2
17521177 10.1021/jm0610705 Cannabinoid receptor 2 2
12443781 10.1016/s0960-894x(02)00785-0 Cannabinoid receptor 1 1
12443781 10.1016/s0960-894x(02)00785-0 Cannabinoid receptor 2 1
9544219 10.1021/jm970277i Cannabinoid receptor 1 1
9544219 10.1021/jm970277i Cannabinoid receptor 2 1
17980589 10.1016/j.bmcl.2007.10.044 Cannabinoid receptor 1 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

Data from ChEMBL 36 via Core Engine