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Compound Detail

CHEMBL4861239

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COc1ccc([C@@H](C)N(CC=C(c2ccccc2)c2ccccc2)CCN2CCNC(=O)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4861239
Phase Preclinical
Structure Type MOL
InChI Key GHKGKUVOCHUWFZ-XMMPIXPASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

469.6
MW (Da)
4.62
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H35N3O2
MW 469.63
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.70

Activity Summary

IC50 1 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.11 5.11 7700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 7700.0 nM 5.11 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