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Compound Detail

CHEMBL5281025

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Cc1nc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c2c3c(sc2n1)CCCC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5281025
Phase Preclinical
Structure Type MOL
InChI Key UIIXIQYNSYAFGG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

469.6
MW (Da)
5.03
ALogP
8
HBA
2
HBD
110.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N5O3S2
MW 469.59
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -2.36

Activity Summary

IC50 1 meas. best 4.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 55
CHEMBL1075322
 IC50 4.53 4.53 29300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 55 IC50 = 29300.0 nM 4.53 Antagonist activity at beta-galactosidase fused human GPR55 expressed in CHO cel... 36655130

Literature References

PubMed DOI Target Context # Activities
36655130 10.1021/acsmedchemlett.2c00325 G-protein coupled receptor 55 1

Data from ChEMBL 36 via Core Engine