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Compound Detail

CHEMBL1271330

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CN1CCN(c2cccc(Nc3ncc4c(n3)-c3c(c(C(N)=O)cn3C)CC4)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1271330
Phase Preclinical
Structure Type MOL
InChI Key LXPGTNVSVSANEJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
2.17
ALogP
7
HBA
2
HBD
92.3
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 C23H27N7O
MW 417.52
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.23

Activity Summary

IC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin A IC50 = 1.0 nM 9.0 Inhibition of CDK2/cyclin A 20869873

Literature References

PubMed DOI Target Context # Activities
20869873 10.1016/j.bmcl.2010.08.131 Cyclin-dependent kinase 2/cyclin A 1

Data from ChEMBL 36 via Core Engine