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Compound Detail

CHEMBL1373171

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CC(C)c1cc(C(=O)NN=C(S)NCc2ccco2)c(O)c(C(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1373171
Phase Preclinical
Structure Type MOL
InChI Key YZHISBURYLNRQG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

375.5
MW (Da)
3.95
ALogP
4
HBA
4
HBD
86.9
PSA (Ų)
0.27
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25N3O3S
MW 375.49
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.09

Activity Summary

IC50 1 meas. best 4.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.73 4.73 18758.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 18758.0 nM 4.73 PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to... -

Data from ChEMBL 36 via Core Engine