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Compound Detail

CHEMBL5778172

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COc1cc(C(=O)Nc2nnc(-c3ccncc3F)s2)ccc1O[C@@H](C)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5778172
Phase Preclinical
Structure Type MOL
InChI Key IQMYFFQITGGULJ-ZDUSSCGKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
4.54
ALogP
8
HBA
1
HBD
99.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18FN5O3S
MW 451.48
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.79

Activity Summary

Ki 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NADPH oxidase 1
CHEMBL1287628
 Ki 7.89 7.89 13.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NADPH oxidase 1 Ki = 13.0 nM 7.89 ROS Production Measurement on hNOX1 Membranes: All solutions were placed on ice ... -

Data from ChEMBL 36 via Core Engine