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Compound Detail

CHEMBL482774

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COc1cc2c(Nc3ncc(C(=O)Nc4ccccc4)s3)ncnc2cc1OCCCN1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL482774
Phase Preclinical
Structure Type MOL
InChI Key ROGHHIGHHTZCFT-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

520.6
MW (Da)
4.19
ALogP
10
HBA
2
HBD
110.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N6O4S
MW 520.62
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.66

Activity Summary

IC50 2 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase A
CHEMBL4722
 IC50 8.4 8.4 4.0 1
Aurora kinase B
CHEMBL2185
 IC50 7.38 7.38 42.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase A IC50 = 4.0 nM 8.4 Inhibition of aurora A kinase 19320489
Aurora kinase B IC50 = 42.0 nM 7.38 Inhibition of aurora B kinase 19320489

Literature References

PubMed DOI Target Context # Activities
19320489 10.1021/jm8012129 Aurora kinase A 1
19320489 10.1021/jm8012129 Aurora kinase B 1

Data from ChEMBL 36 via Core Engine