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Compound Detail

CHEMBL5282801

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CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(CN(C)C)cc2)CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5282801
Phase Preclinical
Structure Type MOL
InChI Key NTMDCHVWUHHJAA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

435.7
MW (Da)
6.63
ALogP
2
HBA
2
HBD
44.4
PSA (Ų)
0.49
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H41N3O
MW 435.66
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.98

Activity Summary

IC50 1 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.2 7.2 63.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 63.0 nM 7.2 Inhibition of small intimal microsomal fraction of cholesterol-fed rabbit ACAT u... 36473091

Literature References

PubMed DOI Target Context # Activities
36473091 10.1021/acs.jmedchem.2c01265 Unchecked 1
36473091 10.1021/acs.jmedchem.2c01265 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine