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Compound Detail

CHEMBL2160076

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Clc1ccc(Nc2nccc3cc(N4CCCCC4)ccc23)cc1-c1ncc(-c2ccccc2)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2160076
Phase Preclinical
Structure Type MOL
InChI Key LEZARDOZJPVBRW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

480.0
MW (Da)
7.68
ALogP
4
HBA
2
HBD
56.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H26ClN5
MW 480.02
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.22

Activity Summary

IC50 2 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein smoothened
CHEMBL6080
 IC50 9.22 8.57 0.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein smoothened IC50 = 0.6 nM 9.22 Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibi... 23036954
Protein smoothened IC50 = 12.0 nM 7.92 Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibi... 23036954

Literature References

PubMed DOI Target Context # Activities
23036954 10.1016/j.bmcl.2012.09.013 Protein smoothened 2

Data from ChEMBL 36 via Core Engine