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Compound Detail

CHEMBL4110776

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CCCS(=O)(=O)c1ccc2[nH]c(NC(=O)c3ccc4cc5n(c4c3)CCCNC5=O)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4110776
Phase Preclinical
Structure Type MOL
InChI Key XNXXOUHIQASTJZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

465.5
MW (Da)
3.09
ALogP
6
HBA
3
HBD
126.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N5O4S
MW 465.54
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.36

Activity Summary

IC50 1 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribosomal protein S6 kinase alpha-2
CHEMBL3906
 IC50 8.44 8.44 3.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ribosomal protein S6 kinase alpha-2 IC50 = 3.6 nM 8.44 Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to... -

Data from ChEMBL 36 via Core Engine