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Compound Detail

CHEMBL3673629

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CC(C)n1ncc2cc(NC(=O)c3ccc4cc5n(c4n3)[C@H](C)CNC5=O)cnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3673629
Phase Preclinical
Structure Type MOL
InChI Key MOAVQHGMQJPAOO-GFCCVEGCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
2.92
ALogP
7
HBA
2
HBD
106.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N7O2
MW 403.45
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.46

Activity Summary

IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ribosomal protein S6 kinase alpha-3 IC50 = 4.0 nM 8.4 Kinase Glo Assay: Human RSK2 protein, purchased from Invitrogen, is used to meas... -

Data from ChEMBL 36 via Core Engine