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Compound Detail

CHEMBL1446502

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C=CCn1c(SCC(=O)NCCCC)nc2scc(-c3ccco3)c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1446502
Phase Preclinical
Structure Type MOL
InChI Key KAZQCXLQRVTLEL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
3.91
ALogP
7
HBA
1
HBD
77.1
PSA (Ų)
0.25
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N3O3S2
MW 403.53
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.55

Activity Summary

IC50 1 meas. best 4.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NS3
CHEMBL1293269
 IC50 4.43 4.43 37522.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NS3 IC50 = 37522.0 nM 4.43 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -

Data from ChEMBL 36 via Core Engine