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Compound Detail

CHEMBL3639725

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Cn1cc(NC(=O)c2ccc3cc4n(c3n2)CCCNC4=O)nc1C(=O)NC1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3639725
Phase Preclinical
Structure Type MOL
InChI Key ZAAULFKSCDOLLO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
1.83
ALogP
7
HBA
3
HBD
122.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N7O3
MW 435.49
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.89

Activity Summary

IC50 1 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
 IC50 8.8 8.8 1.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ribosomal protein S6 kinase alpha-3 IC50 = 1.6 nM 8.8 Kinase Glo Assay: Human RSK2 protein, purchased from Invitrogen, is used to meas... -

Data from ChEMBL 36 via Core Engine