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Compound Detail

CHEMBL5746246

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COCCNc1cc(C(=O)Nc2nnc(-c3ccncc3)s2)cnc1O[C@@H](C)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5746246
Phase Preclinical
Structure Type MOL
InChI Key HLNNHEMDEAIXPF-INIZCTEOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
4.45
ALogP
9
HBA
2
HBD
111.2
PSA (Ų)
0.32
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N6O3S
MW 476.56
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.94

Activity Summary

Ki 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NADPH oxidase 1
CHEMBL1287628
 Ki 7.75 7.75 18.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NADPH oxidase 1 Ki = 18.0 nM 7.75 ROS Production Measurement on hNOX1 Membranes: All solutions were placed on ice ... -

Data from ChEMBL 36 via Core Engine