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Compound Detail

CHEMBL41001

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CCCCCCCC/C=C/CCCCCCC(C)C(=O)Nc1c(OC)cc(OC)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL41001
Phase Preclinical
Structure Type MOL
InChI Key DPVRTNOUGJYZGP-BUHFOSPRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

461.7
MW (Da)
7.93
ALogP
4
HBA
1
HBD
56.8
PSA (Ų)
0.17
QED
1
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H47NO4
MW 461.69
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 0.33

Activity Summary

IC50 1 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 7.44 7.44 36.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA:cholesterol acyltransferase IC50 = 36.0 nM 7.44 In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestina... 1578488

Literature References

PubMed DOI Target Context # Activities
1578488 10.1021/jm00087a016 Acyl-CoA:cholesterol acyltransferase 1
1578488 10.1021/jm00087a016 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine