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Compound Detail

CHEMBL1331532

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CC(=NNc1ccc(C(=O)O)cc1)c1ccc2c(c1)Nc1ccccc1S2.O=S(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1331532
Phase Preclinical
Structure Type MOL
InChI Key DAZQRMUEASCDSE-UHFFFAOYSA-N
Parent Compound CHEMBL1394037
Active Moiety CHEMBL1394037
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
5.43
ALogP
5
HBA
3
HBD
73.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N3O6S2
MW 473.53
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NADPH oxidase 1
CHEMBL1287628
 IC50 7.28 7.28 53.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NADPH oxidase 1 IC50 = 53.0 nM 7.28 PUBCHEM_BIOASSAY: Luminescence-based cell-based dose response assay to identify ... -

Data from ChEMBL 36 via Core Engine