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Compound Detail

CHEMBL310568

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CCCCCCCCCCCCn1nnc(C(C(=O)Nc2c(C)nn(C)c2C)c2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL310568
Phase Preclinical
Structure Type MOL
InChI Key HKDWSIDOTZLSEN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

479.7
MW (Da)
5.71
ALogP
7
HBA
1
HBD
90.5
PSA (Ų)
0.28
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H41N7O
MW 479.67
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.41

Activity Summary

IC50 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sterol O-acyltransferase 1
CHEMBL285
 IC50 7.89 7.89 13.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sterol O-acyltransferase 1 IC50 = 13.0 nM 7.89 In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase... 8691430

Literature References

PubMed DOI Target Context # Activities
8691430 10.1021/jm960170f Rattus norvegicus 4
8691430 10.1021/jm960170f Sterol O-acyltransferase 1 2
8691430 10.1021/jm960170f Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine