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Compound Detail

CHEMBL178965

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CN(C)S(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2c[nH]nc2CC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL178965
Phase Preclinical
Structure Type MOL
InChI Key YYFZCHCLQYUAND-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
0.71
ALogP
6
HBA
2
HBD
127.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N6O3S
MW 386.44
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.82

Activity Summary

IC50 2 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 6.27 6.27 540.0 1
A2780
CHEMBL614004
 IC50 4.86 4.86 13920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin A IC50 = 540.0 nM 6.27 Inhibition of Cyclin A-cyclin-dependent kinase 2 15713378
A2780 IC50 = 13920.0 nM 4.86 Inhibition of A2780 ovarian tumor cell proliferation 15713378

Literature References

PubMed DOI Target Context # Activities
15713378 10.1016/j.bmcl.2005.01.023 Cyclin-dependent kinase 2/cyclin A 1
15713378 10.1016/j.bmcl.2005.01.023 A2780 1

Data from ChEMBL 36 via Core Engine