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Compound Detail

CHEMBL1258055

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COc1ccc(C#Cc2nc3cc(F)ccc3nc2OCCOCCN(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1258055
Phase Preclinical
Structure Type MOL
InChI Key CPKBLTODOYMYKW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
3.13
ALogP
6
HBA
0
HBD
56.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24FN3O3
MW 409.46
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.40

Activity Summary

IC50 1 meas. best 5.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Molecular identity unknown
CHEMBL612546
 IC50 5.63 5.63 2340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Molecular identity unknown IC50 = 2340.0 nM 5.63 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 4
20729080 10.1016/j.bmcl.2010.07.088 A549 3
20729080 10.1016/j.bmcl.2010.07.088 Protein Wnt-2 2

Data from ChEMBL 36 via Core Engine