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Compound Detail

CHEMBL178439

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Cc1c(O)cc(O)c(C)c1-c1cc2cnc(Nc3ccccc3)nc2n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL178439
Phase Preclinical
Structure Type MOL
InChI Key PAGRBWRPSDXEKJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
3.77
ALogP
7
HBA
3
HBD
100.3
PSA (Ų)
0.49
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 C22H20N4O3
MW 388.43
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.41

Activity Summary

IC50 2 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.96 6.96 110.0 1
Wee1-like protein kinase
CHEMBL5491
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 110.0 nM 6.96 Inhibition of c-Src tyrosine kinase 15780636
Wee1-like protein kinase IC50 = 1000.0 nM 6.0 Inhibition of checkpoint kinase Wee1 15780636

Literature References

PubMed DOI Target Context # Activities
15780636 10.1016/j.bmcl.2005.01.079 Wee1-like protein kinase 1
15780636 10.1016/j.bmcl.2005.01.079 Unchecked 1

Data from ChEMBL 36 via Core Engine