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Compound Detail

CHEMBL1258398

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CCN(CC)CCOc1nc2cc(NC(=O)c3ccc(C)cc3)ccc2nc1C#Cc1ccc(OC)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1258398
Phase Preclinical
Structure Type MOL
InChI Key OCFCDMYNSCNEJZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

522.6
MW (Da)
5.63
ALogP
6
HBA
1
HBD
76.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H34N4O3
MW 522.65
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.42

Activity Summary

IC50 1 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Molecular identity unknown
CHEMBL612546
 IC50 5.75 5.75 1780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Molecular identity unknown IC50 = 1780.0 nM 5.75 Inhibition of Wnt2/beta-casein signaling in human A549 cells assessed as inhibit... 20729080

Literature References

PubMed DOI Target Context # Activities
20729080 10.1016/j.bmcl.2010.07.088 Molecular identity unknown 3
20729080 10.1016/j.bmcl.2010.07.088 A549 3
20729080 10.1016/j.bmcl.2010.07.088 Protein Wnt-2 1

Data from ChEMBL 36 via Core Engine