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Compound Detail

CHEMBL1313030

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CC(/C=C1\SC(=O)N(CC(=O)Nc2cccc(O)c2)C1=O)=C\c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1313030
Phase Preclinical
Structure Type MOL
InChI Key HHQVEABLHVHPRA-RZTVDGLLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
4.01
ALogP
5
HBA
2
HBD
86.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N2O4S
MW 394.45
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.29

Activity Summary

IC50 1 meas. best 4.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.99 4.99 10244.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10244.0 nM 4.99 PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to... -

Data from ChEMBL 36 via Core Engine