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Compound Detail

CHEMBL486850

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O=C(Nc1cc(CN2CCCC2)cc(C(F)(F)F)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL486850
Phase Preclinical
Structure Type MOL
InChI Key YXEIECLOAMHVCH-UHFFFAOYSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

547.6
MW (Da)
6.06
ALogP
8
HBA
3
HBD
95.1
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24F3N7OS2
MW 547.63
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -2.37

Activity Summary

EC50 2 meas. best 8.22
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
HCT-116
CHEMBL394
 EC50 8.22 8.01 6.0 2
Aurora kinase B
CHEMBL2185
 IC50 7.66 7.66 22.0 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 by radiometric assay 18678489
HCT-116 EC50 = 6.0 nM 8.22 Antiproliferative activity against human HCT116 cells assessed as BrdU incorpora... 18678489
HCT-116 EC50 = 16.0 nM 7.8 Decrease in histone H3 phosphorylation in human HCT116 cells after 16 hrs by Wes... 18678489
Aurora kinase B IC50 = 22.0 nM 7.66 Inhibition of Aurora B by radiometric assay 18678489

Literature References

PubMed DOI Target Context # Activities
18678489 10.1016/j.bmcl.2008.07.073 Mus musculus 4
18678489 10.1016/j.bmcl.2008.07.073 HCT-116 3
18678489 10.1016/j.bmcl.2008.07.073 ADMET 2
18678489 10.1016/j.bmcl.2008.07.073 Aurora kinase A 1
18678489 10.1016/j.bmcl.2008.07.073 Aurora kinase B 1

Data from ChEMBL 36 via Core Engine