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Compound Detail

CHEMBL3955733

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O=C(Nc1nc2ccccc2n1CC(F)(F)F)c1ccc2cc3n(c2c1)CCCNC3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3955733
Phase Preclinical
Structure Type MOL
InChI Key HUUWZKOEZNZFQR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

441.4
MW (Da)
3.94
ALogP
5
HBA
2
HBD
81.0
PSA (Ų)
0.51
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 C22H18F3N5O2
MW 441.41
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.25

Activity Summary

IC50 1 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribosomal protein S6 kinase alpha-2
CHEMBL3906
 IC50 8.32 8.32 4.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ribosomal protein S6 kinase alpha-2 IC50 = 4.8 nM 8.32 Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to... -

Data from ChEMBL 36 via Core Engine