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Compound Detail

CHEMBL4109800

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CC(C)n1c(NC(=O)c2ccc3cc4n(c3c2)[C@H](C)CNC4=O)nc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4109800
Phase Preclinical
Structure Type MOL
InChI Key DZZWBKKISQMUOR-CQSZACIVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
4.13
ALogP
5
HBA
2
HBD
81.0
PSA (Ų)
0.54
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 C23H23N5O2
MW 401.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.93

Activity Summary

IC50 1 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribosomal protein S6 kinase alpha-2
CHEMBL3906
 IC50 8.72 8.72 1.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ribosomal protein S6 kinase alpha-2 IC50 = 1.9 nM 8.72 Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to... -

Data from ChEMBL 36 via Core Engine