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Compound Detail

CHEMBL3921354

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O=C(Nc1cnn(Cc2ccccc2)c1)c1ccc2cc3n(c2c1)CCCNC3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3921354
Phase Preclinical
Structure Type MOL
InChI Key GXXJBZJVBOXDTR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
3.27
ALogP
5
HBA
2
HBD
81.0
PSA (Ų)
0.55
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 C23H21N5O2
MW 399.45
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.50

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-2
CHEMBL3906
 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-2 IC50 = 4.0 nM 8.4 Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to... -

Data from ChEMBL 36 via Core Engine