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Compound Detail

CHEMBL1426855

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O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1426855
Phase Preclinical
Structure Type MOL
InChI Key SJKTXCSMYIYWAD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

466.5
MW (Da)
3.64
ALogP
7
HBA
1
HBD
105.0
PSA (Ų)
0.42
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 C23H22N4O5S
MW 466.52
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -2.37

Activity Summary

IC50 1 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.07 5.07 8509.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 8509.0 nM 5.07 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine