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Compound Detail

CHEMBL5816258

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Cc1nn(C)cc1Nc1nc(N)c2c(-c3ccc4occc4c3)nn(CC(F)(F)F)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5816258
Phase Preclinical
Structure Type MOL
InChI Key QHMOKKDVPORQHE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

442.4
MW (Da)
4.17
ALogP
9
HBA
2
HBD
112.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17F3N8O
MW 442.41
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.38

Activity Summary

IC50 1 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-tyrosine kinase 6
CHEMBL4601
 IC50 8.12 8.12 7.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein-tyrosine kinase 6 IC50 = 7.6 nM 8.12 Brk Inhibitory Activity Assay: Measurement of an inhibitory activity on Brk enzy... -

Data from ChEMBL 36 via Core Engine