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Compound Detail

CHEMBL476325

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CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)SCCS1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL476325
Phase Preclinical
Structure Type MOL
InChI Key JECXXFXYJAQVAH-WOJBJXKFSA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

432.7
MW (Da)
7.61
ALogP
4
HBA
1
HBD
29.5
PSA (Ų)
0.37
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 C25H36O2S2
MW 432.70
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 1.89

Activity Summary

Ki 13 meas. best 9.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL218
 Ki 9.49 9.49 0.3 4
Cannabinoid receptor 1
CHEMBL3571
 Ki 9.49 9.49 0.3 3
Cannabinoid receptor 2
CHEMBL253
 Ki 9.28 9.28 0.5 3
Cannabinoid receptor 2
CHEMBL5373
 Ki 9.28 9.28 0.5 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 Ki = 0.32 nM 9.49 Binding affinity for Cannabinoid receptor 1 by the ability to displace radiolabe... 12443781
Cannabinoid receptor 1 Ki = 0.32 nM 9.49 Binding affinity against rat brain Cannabinoid receptor 1 using [3H]CP-55940 12852753
Cannabinoid receptor 1 Ki = 0.32 nM 9.49 The compound was evaluated for its affinity towards cannabinoid receptor 1 (CB1)... 9544219
Cannabinoid receptor 1 Ki = 0.3236 nM 9.49 Binding affinity at CB1 receptor 17980589
Cannabinoid receptor 1 Ki = 0.32 nM 9.49 Binding affinity to CB1 receptor 17521177
Cannabinoid receptor 1 Ki = 0.3236 nM 9.49 Binding affinity to CB1 receptor 17521177
Cannabinoid receptor 1 Ki = 0.32 nM 9.49 Binding affinity to CB1 receptor 18595717
Cannabinoid receptor 2 Ki = 0.52 nM 9.28 Binding affinity for Cannabinoid receptor 2 by the ability to displace radiolabe... 12443781
Cannabinoid receptor 2 Ki = 0.52 nM 9.28 Compound was tested for its binding affinity against mouse spleen Cannabinoid re... 12852753
Cannabinoid receptor 2 Ki = 0.52 nM 9.28 The compound was evaluated for its affinity towards cannabinoid receptor 2 (CB2)... 9544219
Cannabinoid receptor 2 Ki = 0.52 nM 9.28 Binding affinity to CB2 receptor 17521177
Cannabinoid receptor 2 Ki = 0.5248 nM 9.28 Binding affinity to CB2 receptor 17521177
Cannabinoid receptor 2 Ki = 0.52 nM 9.28 Binding affinity to CB2 receptor 18595717

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
12852753 10.1021/jm020558c Cannabinoid receptor 1 1
12852753 10.1021/jm020558c 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
18595717 10.1016/j.bmc.2008.06.019 Cannabinoid receptor 1 1
18595717 10.1016/j.bmc.2008.06.019 Cannabinoid receptor 2 1

Data from ChEMBL 36 via Core Engine