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Compound Detail

CHEMBL4472952

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CSc1sc(C(=O)NN)cc1-c1nc(C)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4472952
Phase Preclinical
Structure Type MOL
InChI Key XYJBLKVRUJHFGA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

285.4
MW (Da)
2.51
ALogP
6
HBA
2
HBD
68.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H11N3OS3
MW 285.42
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -2.16

Activity Summary

EC50 1 meas. best 4.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein S100-A4
CHEMBL2362976
 EC50 4.42 4.42 38000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein S100-A4 EC50 = 38000.0 nM 4.42 Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myo... -

Data from ChEMBL 36 via Core Engine