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Compound Detail

CHEMBL1432016

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COC(=O)CCSc1cc([N+](=O)[O-])cc2c1c(C1OCCS1)nn2-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1432016
Phase Preclinical
Structure Type MOL
InChI Key KOIQELYDMNKNLV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
4.35
ALogP
9
HBA
0
HBD
96.5
PSA (Ų)
0.23
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 C20H19N3O5S2
MW 445.52
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.12

Activity Summary

EC50 1 meas. best 4.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 4.37 4.37 42700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 42700.0 nM 4.37 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits that enhance the survi... -

Data from ChEMBL 36 via Core Engine