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Compound Detail

CHEMBL3639724

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CC(C)n1c(NC(=O)c2ccc3nc4n(c3c2)CCCNC4=O)nc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3639724
Phase Preclinical
Structure Type MOL
InChI Key TWUMJNHHODMHNL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
3.35
ALogP
6
HBA
2
HBD
93.8
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 C22H22N6O2
MW 402.46
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.16

Activity Summary

IC50 1 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
 IC50 7.48 7.48 33.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ribosomal protein S6 kinase alpha-3 IC50 = 33.0 nM 7.48 Kinase Glo Assay: Human RSK2 protein, purchased from Invitrogen, is used to meas... -

Data from ChEMBL 36 via Core Engine