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Compound Detail

CHEMBL1650097

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CN(C)[C@@H]1CCN(c2nc(-c3cc(F)ccc3O)nc3ccccc23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1650097
Phase Preclinical
Structure Type MOL
InChI Key FPSVGXNYYZEPRE-CQSZACIVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
3.28
ALogP
5
HBA
1
HBD
52.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21FN4O
MW 352.41
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.41

Activity Summary

IC50 1 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk2
CHEMBL2527
 IC50 6.07 6.07 860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk2 IC50 = 860.0 nM 6.07 Inhibition of CHK2 by DELFIA assay 21186793

Literature References

PubMed DOI Target Context # Activities
21186793 10.1021/jm101150b Serine/threonine-protein kinase Chk2 1

Data from ChEMBL 36 via Core Engine