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Compound Detail

CHEMBL3913242

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CCc1ccc(/N=C2\S/C(=C\c3ccnc(Nc4ccccn4)c3)C(=O)N2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3913242
Phase Preclinical
Structure Type MOL
InChI Key KFKPRIMBMAKQFG-QFMGQSSSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
5.02
ALogP
6
HBA
1
HBD
70.5
PSA (Ų)
0.59
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N5OS
MW 415.52
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.60

Activity Summary

IC50 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase A
CHEMBL4722
 IC50 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase A IC50 = 220.0 nM 6.66 Inhibition of His-tagged human Aurora A kinase (122 to 40 residues) expressed in... 27391133

Literature References

PubMed DOI Target Context # Activities
27391133 10.1021/acs.jmedchem.6b00709 Aurora kinase B/Inner centromere protein 1
27391133 10.1021/acs.jmedchem.6b00709 Aurora kinase A 1

Data from ChEMBL 36 via Core Engine