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Compound Detail

CHEMBL2160077

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Clc1ccc(Nc2nccc3cc(N4CCOCC4)ccc23)cc1-c1ncc(-c2ccccc2)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2160077
Phase Preclinical
Structure Type MOL
InChI Key JSYOFULTRNYMKK-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

482.0
MW (Da)
6.53
ALogP
5
HBA
2
HBD
66.1
PSA (Ų)
0.30
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 C28H24ClN5O
MW 481.99
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.35

Activity Summary

IC50 2 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein smoothened
CHEMBL6080
 IC50 10.0 9.295 0.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein smoothened IC50 = 0.1 nM 10.0 Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibi... 23036954
Protein smoothened IC50 = 2.6 nM 8.59 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
23036954 10.1016/j.bmcl.2012.09.013 Mus musculus 1

Data from ChEMBL 36 via Core Engine