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Compound Detail

CHEMBL1401571

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Cc1cc(C)c2sc(NNC(=O)C3COc4ccccc4O3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1401571
Phase Preclinical
Structure Type MOL
InChI Key XUBNUDUHWVTPJM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
3.20
ALogP
6
HBA
2
HBD
72.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17N3O3S
MW 355.42
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.54

Activity Summary

IC50 1 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.58 4.58 26184.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 26184.0 nM 4.58 PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to... -

Data from ChEMBL 36 via Core Engine