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Compound Detail

CHEMBL5896310

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O=C(NC1CC1)c1cc(-c2cnn(-c3cncc(C4CC4)c3)c2)c(Cl)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5896310
Phase Preclinical
Structure Type MOL
InChI Key IXKYIPYQCJRSNE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

396.9
MW (Da)
4.50
ALogP
4
HBA
1
HBD
59.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18ClFN4O
MW 396.85
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.84

Activity Summary

IC50 1 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL5014
 IC50 8.72 8.72 1.9 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 = 1.9 nM 8.72 V9103X ADP-Glo Kinase Assay Custom: In a 384-well plate, test compound diluted i... -

Data from ChEMBL 36 via Core Engine