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Compound Detail

CHEMBL1083915

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Cc1ccc(-c2nnc(N3CCN(C(=O)c4ccccc4)C[C@H]3C)c3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1083915
Phase Preclinical
Structure Type MOL
InChI Key QEYCCERKPBVVNO-HXUWFJFHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
4.96
ALogP
4
HBA
0
HBD
49.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26N4O
MW 422.53
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.29

Activity Summary

IC50 1 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein smoothened
CHEMBL5971
 IC50 9.4 9.4 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein smoothened IC50 = 0.4 nM 9.4 Inhibition of human SMO expressed in HEPM cells 20493695

Literature References

PubMed DOI Target Context # Activities
20493695 10.1016/j.bmcl.2010.04.110 Liver microsomes 2
20493695 10.1016/j.bmcl.2010.04.110 Cytochrome P450 2D6 1
20493695 10.1016/j.bmcl.2010.04.110 Cytochrome P450 3A4 1
20493695 10.1016/j.bmcl.2010.04.110 Protein smoothened 1

Data from ChEMBL 36 via Core Engine