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Compound Detail

CHEMBL232130

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CCOc1ccccc1/N=C1\SCC2(CCCCC2)CN1C(=S)SC

Basic Information

ChEMBL ID CHEMBL232130
Phase Preclinical
Structure Type MOL
InChI Key SXFGFUVAZIUCCH-JZJYNLBNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

394.6
MW (Da)
5.72
ALogP
5
HBA
0
HBD
24.8
PSA (Ų)
0.61
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26N2OS3
MW 394.63
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.84

Activity Summary

Ki 2 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 2
CHEMBL253
Ki 8.2 8.2 6.3 1
Cannabinoid receptor 1
CHEMBL218
Ki 6.45 6.45 358.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 2 Ki = 6.3 nM 8.2 Binding affinity to human CB2 receptor 17531479
Cannabinoid receptor 1 Ki = 358.0 nM 6.45 Binding affinity to human CB1 receptor 17531479

Literature References

PubMed DOI Target Context # Activities
17531479 10.1016/j.bmcl.2007.04.099 Cannabinoid receptor 2 1
17531479 10.1016/j.bmcl.2007.04.099 Cannabinoid receptor 1 1

Data from ChEMBL 36 via Core Engine