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Compound Detail

CHEMBL491124

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O=C(Nc1cccc(Cl)c1)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL491124
Phase Preclinical
Structure Type MOL
InChI Key KMDFTXCPZABHFD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

449.9
MW (Da)
5.71
ALogP
6
HBA
4
HBD
99.2
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H17ClFN5O2
MW 449.87
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.42

Activity Summary

IC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase A
CHEMBL4722
 IC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase A IC50 = 140.0 nM 6.85 Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21... 19402633

Literature References

PubMed DOI Target Context # Activities
19402633 10.1021/jm9000314 Aurora kinase A 1

Data from ChEMBL 36 via Core Engine