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Compound Detail

CHEMBL111345

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CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3SCCS3)cc1OC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111345
Phase Preclinical
Structure Type MOL
InChI Key VJHJNJPPFIIKQZ-ZIAGYGMSSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

348.5
MW (Da)
5.48
ALogP
4
HBA
1
HBD
29.5
PSA (Ų)
0.68
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24O2S2
MW 348.53
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 1.71

Activity Summary

Ki 7 meas. best 6.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
 Ki 6.99 6.99 102.3 2
Cannabinoid receptor 2
CHEMBL5373
 Ki 6.99 6.99 103.0 1
Cannabinoid receptor 1
CHEMBL218
 Ki 6.78 6.7733 168.0 3
Cannabinoid receptor 1
CHEMBL3571
 Ki 6.78 6.78 168.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 103.0 nM 6.99 Compound was tested for its binding affinity against mouse spleen Cannabinoid re... 12852753
Cannabinoid receptor 2 Ki = 103.0 nM 6.99 Binding affinity to CB2 receptor 17521177
Cannabinoid receptor 2 Ki = 102.33 nM 6.99 Binding affinity to CB2 receptor 17521177
Cannabinoid receptor 1 Ki = 168.0 nM 6.78 Binding affinity against rat brain Cannabinoid receptor 1 using [3H]CP-55940 12852753
Cannabinoid receptor 1 Ki = 168.0 nM 6.78 Binding affinity to CB1 receptor 17521177
Cannabinoid receptor 1 Ki = 169.82 nM 6.77 Binding affinity at CB1 receptor 17980589
Cannabinoid receptor 1 Ki = 169.82 nM 6.77 Binding affinity to CB1 receptor 17521177

Literature References

PubMed DOI Target Context # Activities
17521177 10.1021/jm0610705 Cannabinoid receptor 1 2
17521177 10.1021/jm0610705 Cannabinoid receptor 2 2
12852753 10.1021/jm020558c Cannabinoid receptor 1 1
12852753 10.1021/jm020558c Cannabinoid receptor 2 1
17980589 10.1016/j.bmcl.2007.10.044 Cannabinoid receptor 1 1

Data from ChEMBL 36 via Core Engine