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Compound Detail

CHEMBL1257827

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CN(C)CCOc1nc2ccccc2nc1C#Cc1ccccc1

Basic Information

ChEMBL ID CHEMBL1257827
Phase Preclinical
Structure Type MOL
InChI Key TZNZJKNJGSOWPM-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
2.97
ALogP
4
HBA
0
HBD
38.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N3O
MW 317.39
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.08

Activity Summary

IC50 2 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Molecular identity unknown
CHEMBL612546
IC50 6.12 6.12 758.0 2

Activity Data Samples

Top measurements by pChEMBL value

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
21855350 10.1016/j.bmc.2011.07.028 Molecular identity unknown 1
35581674 10.1021/acs.jmedchem.2c00228 Catenin beta-1 1

Data from ChEMBL 36 via Core Engine