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Compound Detail

CHEMBL3673610

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O=C(Nc1cnn(Cc2ccccc2)c1)c1ccc2cc3n(c2n1)CCCNC3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3673610
Phase Preclinical
Structure Type MOL
InChI Key FVUHABBLIJXZMN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
2.67
ALogP
6
HBA
2
HBD
93.8
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 C22H20N6O2
MW 400.44
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.59

Activity Summary

IC50 1 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
 IC50 8.42 8.42 3.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ribosomal protein S6 kinase alpha-3 IC50 = 3.8 nM 8.42 Kinase Glo Assay: Human RSK2 protein, purchased from Invitrogen, is used to meas... -

Data from ChEMBL 36 via Core Engine