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Compound Detail

CHEMBL5850124

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Cc1ccc(C(=O)NC2CC2)cc1-c1cn(-c2cncc(C3CC3)c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5850124
Phase Preclinical
Structure Type MOL
InChI Key NTAZOPJJSUKIRH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
4.01
ALogP
4
HBA
1
HBD
59.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N4O
MW 358.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.36

Activity Summary

IC50 1 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL5014
 IC50 8.57 8.57 2.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 2.7 nM 8.57 V9103X ADP-Glo Kinase Assay Custom: In a 384-well plate, test compound diluted i... -

Data from ChEMBL 36 via Core Engine