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

CHEMBL33661

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
Cc1cc(C)n(CCCCC[S+]([O-])c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL33661
Phase Preclinical
Structure Type MOL
InChI Key POQMHHDKXWTFHB-UHFFFAOYSA-N
3
Targets
13
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

432.6
MW (Da)
5.54
ALogP
4
HBA
1
HBD
69.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N4OS
MW 432.59
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.20

Activity Summary

IC50 13 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 7.12 6.77 75.0 7
Sterol O-acyltransferase 1
CHEMBL285
 IC50 7.07 7.07 85.0 2
Sterol O-acyltransferase 1
CHEMBL2782
 IC50 6.97 6.725 108.0 4

Pharmacokinetic Data

Parameter Value Units Species
Cmax 2100.0 nM Oryctolagus cuniculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA:cholesterol acyltransferase IC50 = 75.0 nM 7.12 Inhibitory concentration was evaluated as concentration required to inhibit 50% ... 8691472
Sterol O-acyltransferase 1 IC50 = 86.0 nM 7.07 Compound was evaluated for inhibitory activity against Acyl coenzyme A:cholester... -
Sterol O-acyltransferase 1 IC50 = 85.0 nM 7.07 In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat li... 8691472
Sterol O-acyltransferase 1 IC50 = 108.0 nM 6.97 Compound was evaluated for inhibitory activity against Acyl coenzyme A:cholester... -
Acyl-CoA:cholesterol acyltransferase IC50 = 122.0 nM 6.91 Compound was evaluated for inhibitory activity against Acyl coenzyme A:cholester... -
Acyl-CoA:cholesterol acyltransferase IC50 = 150.0 nM 6.82 Inhibitory concentration was evaluated as concentration required to inhibit 50% ... 8691472
Acyl-CoA:cholesterol acyltransferase IC50 = 150.0 nM 6.82 Inhibitory concentration was evaluated as concentration required to inhibit 50% ... 8691472
Sterol O-acyltransferase 1 IC50 = 164.0 nM 6.79 Compound was evaluated for inhibitory activity against Acyl coenzyme A:cholester... -
Acyl-CoA:cholesterol acyltransferase IC50 = 208.0 nM 6.68 Compound was evaluated for inhibitory activity against Acyl coenzyme A:cholester... -
Sterol O-acyltransferase 1 IC50 = 240.0 nM 6.62 Inhibitory concentration was evaluated as concentration required to inhibit 50% ... 8691472
Acyl-CoA:cholesterol acyltransferase IC50 = 245.0 nM 6.61 Compound was evaluated for inhibitory activity against Acyl coenzyme A:cholester... -
Sterol O-acyltransferase 1 IC50 = 300.0 nM 6.52 Inhibitory concentration was evaluated as concentration required to inhibit 50% ... 8691472
Acyl-CoA:cholesterol acyltransferase IC50 = 370.0 nM 6.43 Compound was evaluated for inhibitory activity against Acyl coenzyme A:cholester... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00555-8 Acyl-CoA:cholesterol acyltransferase 4
- 10.1016/0960-894X(95)00555-8 Sterol O-acyltransferase 1 3
8691472 10.1021/jm9505876 Sterol O-acyltransferase 1 3
8691472 10.1021/jm9505876 Acyl-CoA:cholesterol acyltransferase 3
8691472 10.1021/jm9505876 Oryctolagus cuniculus 1
8691472 10.1021/jm9505876 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine