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Compound Detail

CHEMBL554941

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CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(-c3ccccc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL554941
Phase Preclinical
Structure Type MOL
InChI Key FNBGPMNXEGPANM-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
5.42
ALogP
6
HBA
3
HBD
95.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N6OS
MW 430.54
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.72

Activity Summary

IC50 1 meas. best 6.06
Ki 1 meas. best 6.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase B
CHEMBL2185
 Ki 6.84 6.84 145.0 1
COLO 205
CHEMBL614561
 IC50 6.06 6.06 870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase B Ki = 145.0 nM 6.84 Inhibition of Aurora-B 19447622
COLO 205 IC50 = 870.0 nM 6.06 Antiproliferative activity against human COLO205 cells by [3H]thymidine uptake a... 19447622

Literature References

PubMed DOI Target Context # Activities
19447622 10.1016/j.bmcl.2009.04.136 Aurora kinase A 1
19447622 10.1016/j.bmcl.2009.04.136 Aurora kinase B 1
19447622 10.1016/j.bmcl.2009.04.136 COLO 205 1

Data from ChEMBL 36 via Core Engine