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Compound Detail

CHEMBL1596969

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CCCCOc1ccccc1C(=O)NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1596969
Phase Preclinical
Structure Type MOL
InChI Key SHKJQTZTCDTSSK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
2.72
ALogP
6
HBA
3
HBD
122.6
PSA (Ų)
0.27
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N4O5S
MW 416.46
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.86

Activity Summary

IC50 2 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NS3
CHEMBL1293269
 IC50 4.91 4.91 12218.0 1
Unchecked
CHEMBL612545
 IC50 4.68 4.68 20846.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NS3 IC50 = 12218.0 nM 4.91 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -
Unchecked IC50 = 20846.0 nM 4.68 PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to... -

Data from ChEMBL 36 via Core Engine