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Compound Detail

CHEMBL5994917

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Cc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(NC(C)C3CCOC3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5994917
Phase Preclinical
Structure Type MOL
InChI Key XERPCQJXJLIHCQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
3.97
ALogP
6
HBA
2
HBD
81.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N5O2
MW 431.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.39

Activity Summary

IC50 1 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL5014
 IC50 8.8 8.8 1.6 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 = 1.6 nM 8.8 V9103X ADP-Glo Kinase Assay Custom: In a 384-well plate, test compound diluted i... -

Data from ChEMBL 36 via Core Engine