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Compound Detail

CHEMBL360757

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CCOC(=O)CCc1ccc(OCC(O)CNC(C)(C)Cc2c[nH]c3ccccc23)c(C#N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL360757
Phase Preclinical
Structure Type MOL
InChI Key YMRMWLPAJQLDLN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

463.6
MW (Da)
3.89
ALogP
6
HBA
3
HBD
107.4
PSA (Ų)
0.35
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33N3O4
MW 463.58
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.49

Activity Summary

IC50 1 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2D6
CHEMBL289
 IC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2D6 IC50 = 2100.0 nM 5.68 Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after... 15993593

Literature References

PubMed DOI Target Context # Activities
15993593 10.1016/j.bmcl.2005.06.007 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine