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Compound Detail

CHEMBL6004049

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Cc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(NC(=O)C3CC3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6004049
Phase Preclinical
Structure Type MOL
InChI Key SXRVTCATJCOUEA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
3.48
ALogP
5
HBA
2
HBD
88.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N5O2
MW 401.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.07

Activity Summary

IC50 1 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL5014
 IC50 8.54 8.54 2.9 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 = 2.9 nM 8.54 V9103X ADP-Glo Kinase Assay Custom: In a 384-well plate, test compound diluted i... -

Data from ChEMBL 36 via Core Engine