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Compound Detail

CHEMBL1257705

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COc1nc2ccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)cc2nc1NCCN1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1257705
Phase Preclinical
Structure Type MOL
InChI Key UDNCNBGVKQIMOL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
5.48
ALogP
6
HBA
3
HBD
91.4
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H36N6O2
MW 476.63
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.62

Activity Summary

IC50 1 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Molecular identity unknown
CHEMBL612546
 IC50 5.3 5.3 5010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Molecular identity unknown IC50 = 5010.0 nM 5.3 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 1

Data from ChEMBL 36 via Core Engine