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Compound Detail

CHEMBL360695

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CN1CCN(S(=O)(=O)c2ccc(-n3nc(C(N)=O)c4ccc5[nH]ncc5c43)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL360695
Phase Preclinical
Structure Type MOL
InChI Key RUOIDLYFQJFGQQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
0.94
ALogP
7
HBA
2
HBD
130.2
PSA (Ų)
0.49
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 C20H21N7O3S
MW 439.50
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -2.04

Activity Summary

IC50 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin A IC50 = 150.0 nM 6.82 Inhibition of Cyclin A-cyclin-dependent kinase 2 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