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Compound Detail

CHEMBL33780

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Cc1cc(C)n(CCCCCSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL33780
Phase Preclinical
Structure Type MOL
InChI Key UUPITLNVYVCTFW-UHFFFAOYSA-N
6
Targets
27
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

416.6
MW (Da)
6.52
ALogP
4
HBA
1
HBD
46.5
PSA (Ų)
0.25
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 C25H28N4S
MW 416.59
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.82

Activity Summary

IC50 27 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sterol O-acyltransferase 1
CHEMBL1075066
 IC50 7.92 7.92 12.0 1
Sterol O-acyltransferase 1
CHEMBL285
 IC50 7.6 7.534 25.0 5
Sterol O-acyltransferase 1
CHEMBL2782
 IC50 7.46 7.29 35.0 8
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 7.4 7.2555 40.0 11
Acetyl-CoA acetyltransferase, mitochondrial
CHEMBL2616
 IC50 7.36 7.36 44.0 1
Sterol O-acyltransferase 1
CHEMBL4464
 IC50 7.05 7.05 90.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sterol O-acyltransferase 1 IC50 = 12.0 nM 7.92 Concentration required for the inhibition of Cholesterol O-acyl transferase from... -
Sterol O-acyltransferase 1 IC50 = 25.0 nM 7.6 Concentration required for the inhibition of cholesterol O-acyl transferase (ACA... -
Sterol O-acyltransferase 1 IC50 = 25.0 nM 7.6 Compound was evaluated for inhibitory activity against Acyl coenzyme A:cholester... -
Sterol O-acyltransferase 1 IC50 = 25.0 nM 7.6 In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat li... 8691472
Sterol O-acyltransferase 1 IC50 = 30.0 nM 7.52 In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepati... -
Sterol O-acyltransferase 1 IC50 = 35.0 nM 7.46 Concentration required for the inhibition of Cholesterol O-acyl transferase from... -
Acyl-CoA:cholesterol acyltransferase IC50 = 40.0 nM 7.4 Concentration required for the inhibition of Cholesterol O-acyl transferase from... -
Acyl-CoA:cholesterol acyltransferase IC50 = 40.0 nM 7.4 Concentration required for the inhibition of rabbit arterial Acyl coenzyme A:cho... -
Acyl-CoA:cholesterol acyltransferase IC50 = 40.0 nM 7.4 Compound was evaluated for inhibitory activity against Acyl coenzyme A:cholester... -
Acyl-CoA:cholesterol acyltransferase IC50 = 40.0 nM 7.4 Inhibitory concentration was evaluated as concentration required to inhibit 50% ... 8691472
Acyl-CoA:cholesterol acyltransferase IC50 = 40.0 nM 7.4 Inhibitory concentration was evaluated as concentration required to inhibit 50% ... 8691472
Sterol O-acyltransferase 1 IC50 = 40.0 nM 7.4 Inhibitory concentration was evaluated as concentration required to inhibit 50% ... 8691472
Sterol O-acyltransferase 1 IC50 = 40.0 nM 7.4 Inhibition of ACAT in human THP-1 34213340
Sterol O-acyltransferase 1 IC50 = 43.0 nM 7.37 Concentration required for the inhibition of Cholesterol O-acyl transferase from... -
Acyl-CoA:cholesterol acyltransferase IC50 = 44.0 nM 7.36 Concentration required for the inhibition of cholesterol O-acyl transferase (ACA... -
Acyl-CoA:cholesterol acyltransferase IC50 = 44.0 nM 7.36 Compound was evaluated for inhibitory activity against Acyl coenzyme A:cholester... -
Acetyl-CoA acetyltransferase, mitochondrial IC50 = 44.0 nM 7.36 Inhibition of ACAT1 (unknown origin) 38569434
Sterol O-acyltransferase 1 IC50 = 45.0 nM 7.35 Concentration required for the inhibition of ACAT from rat gut -
Sterol O-acyltransferase 1 IC50 = 53.0 nM 7.28 Concentration required for the inhibition of Cholesterol O-acyl transferase from... -
Sterol O-acyltransferase 1 IC50 = 62.0 nM 7.21 Concentration required for the inhibition of Cholesterol O-acyl transferase from... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(00)80149-3 Oryctolagus cuniculus 25
- 10.1016/S0960-894X(00)80149-3 Sterol O-acyltransferase 1 9
- 10.1016/S0960-894X(00)80149-3 Acyl-CoA:cholesterol acyltransferase 5
- 10.1016/0960-894X(95)00555-8 Acyl-CoA:cholesterol acyltransferase 4
- 10.1016/0960-894X(95)00003-C Sterol O-acyltransferase 1 2
8691472 10.1021/jm9505876 Sterol O-acyltransferase 1 2
8691472 10.1021/jm9505876 Acyl-CoA:cholesterol acyltransferase 2
- 10.1016/S0960-894X(00)80149-3 No relevant target 1
- 10.1016/0960-894X(95)00555-8 Sterol O-acyltransferase 1 1
34213340 10.1021/acs.jmedchem.1c00790 Sterol O-acyltransferase 1 1
38569434 10.1016/j.ejmech.2024.116333 Acetyl-CoA acetyltransferase, mitochondrial 1

Data from ChEMBL 36 via Core Engine