Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL77370

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCCCCCCCCCCn1nnc(C(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL77370
Phase Preclinical
Structure Type MOL
InChI Key SYBRGUHLESAOBM-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

537.7
MW (Da)
6.39
ALogP
8
HBA
1
HBD
100.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H43N5O4
MW 537.71
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.81

Activity Summary

IC50 8 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.1 7.87 8.0 2
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 8.1 8.1 8.0 1
Sterol O-acyltransferase 1
CHEMBL285
 IC50 7.85 7.446 14.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA:cholesterol acyltransferase IC50 = 8.0 nM 8.1 Inhibitory concentration against Acyl coenzyme A:cholesterol acyltransferase 1 f... 8691430
Unchecked IC50 = 8.0 nM 8.1 Inhibition of New Zealand white rabbit liver microsome SOAT assessed as incorpor... 36473091
Sterol O-acyltransferase 1 IC50 = 14.0 nM 7.85 Concentration required for the in vitro inhibition of Acyl coenzyme A:cholestero... -
Sterol O-acyltransferase 1 IC50 = 23.0 nM 7.64 In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase... 8691430
Sterol O-acyltransferase 1 IC50 = 23.0 nM 7.64 Inhibitory concentration against Acyl coenzyme A:cholesterol acyltransferase 1 f... 8691430
Unchecked IC50 = 23.0 nM 7.64 Inhibition of rat liver SOAT 36473091
Sterol O-acyltransferase 1 IC50 = 24.0 nM 7.62 Concentration required for the in vitro inhibition of Acyl coenzyme A:cholestero... -
Sterol O-acyltransferase 1 IC50 = 330.0 nM 6.48 Concentration required for the in vitro inhibition of Acyl coenzyme A:cholestero... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00025-O Rattus norvegicus 12
8691430 10.1021/jm960170f Oryctolagus cuniculus 9
8691430 10.1021/jm960170f Rattus norvegicus 4
- 10.1016/0960-894X(95)00025-O Sterol O-acyltransferase 1 3
8691430 10.1021/jm960170f Sterol O-acyltransferase 1 3
36473091 10.1021/acs.jmedchem.2c01265 Unchecked 2
36473091 10.1021/acs.jmedchem.2c01265 Rattus norvegicus 2
8691430 10.1021/jm960170f Acyl-CoA:cholesterol acyltransferase 1

Data from ChEMBL 36 via Core Engine