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Compound Detail

CHEMBL4862663

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COc1ccc([C@@H](C)N(CC=C(c2ccccc2)c2ccccc2)CCN2CCOCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4862663
Phase Preclinical
Structure Type MOL
InChI Key XVWFFLWXZYCQJO-RUZDIDTESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
5.52
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.40
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36N2O2
MW 456.63
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.80

Activity Summary

IC50 1 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.36 5.36 4400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4400.0 nM 5.36 Inhibition of ASM in dog MDCK cells co-expressing recombinant full length mGFP-t... 33756124

Literature References

PubMed DOI Target Context # Activities
33756124 10.1016/j.ejmech.2021.113381 Unchecked 2
33756124 10.1016/j.ejmech.2021.113381 MDCK 1

Data from ChEMBL 36 via Core Engine