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Compound Detail

CHEMBL22373

CL-976
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CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL22373
Name CL-976
Phase Preclinical
Structure Type MOL
InChI Key WAFNZAURAWBNDZ-UHFFFAOYSA-N
8
Targets
35
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

393.6
MW (Da)
6.21
ALogP
4
HBA
1
HBD
56.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H39NO4
MW 393.57
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.07

Activity Summary

IC50 33 meas. best 7.52
EC50 2 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.52 6.8014 30.0 7
Sterol O-acyltransferase 1
CHEMBL285
 IC50 7.14 6.3883 73.0 6
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 7.14 6.648 73.0 5
Acetyl-CoA acetyltransferase, mitochondrial
CHEMBL2616
 IC50 6.95 6.95 112.0 1
Sterol O-acyltransferase 1
CHEMBL2782
 IC50 6.7 5.7875 200.0 8
Sterol O-acyltransferase 1
CHEMBL4464
 IC50 6.51 6.455 310.0 2
Unchecked
CHEMBL612545
 EC50 6.22 6.22 600.0 1
Huh-7
CHEMBL614039
 EC50 6.22 6.22 600.0 1
Rattus norvegicus
CHEMBL376
 IC50 5.42 5.42 3800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 30.0 nM 7.52 Inhibition of SOAT2 in New Zealand white rabbit intestinal microsomes assessed a... 29945757
Acyl-CoA:cholesterol acyltransferase IC50 = 73.0 nM 7.14 In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestina... 1578488
Sterol O-acyltransferase 1 IC50 = 73.0 nM 7.14 In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferas... 8021920
Unchecked IC50 = 73.0 nM 7.14 Inhibition of rabbit intestinal ACAT2 29945757
Unchecked IC50 = 73.0 nM 7.14 Inhibition of small intimal microsomal fraction of rabbit ACAT using [1-14C]oleo... 36473091
Sterol O-acyltransferase 1 IC50 = 110.0 nM 6.96 Concentration required for the in vitro inhibition of Acyl coenzyme A:cholestero... -
Sterol O-acyltransferase 1 IC50 = 110.0 nM 6.96 Concentration required for the in vitro inhibition of Acyl coenzyme A:cholestero... -
Acetyl-CoA acetyltransferase, mitochondrial IC50 = 112.0 nM 6.95 Inhibition of ACAT1 (unknown origin) 38569434
Acyl-CoA:cholesterol acyltransferase IC50 = 140.0 nM 6.85 Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtain... 8632433
Unchecked IC50 = 140.0 nM 6.85 Inhibition of small intimal microsomal fraction of cholesterol-fed rabbit ACAT u... 36473091
Sterol O-acyltransferase 1 IC50 = 149.0 nM 6.83 Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtain... 8632433
Acyl-CoA:cholesterol acyltransferase IC50 = 152.0 nM 6.82 Compound was tested for inhibitory activity against ACAT from rabbit intestine 10450977
Unchecked IC50 = 150.0 nM 6.82 Inhibition of New Zealand white rabbit liver microsome SOAT assessed as incorpor... 36473091
Unchecked IC50 = 190.0 nM 6.72 Inhibition of SOAT1 in arterial homogenates isolated from 1% cholesterol fed New... 29945757
Acyl-CoA:cholesterol acyltransferase IC50 = 191.0 nM 6.72 Compound was tested for inhibitory activity against ACAT from rabbit liver 10450977
Sterol O-acyltransferase 1 IC50 = 200.0 nM 6.7 Inhibition of ACAT activity in human MC65 cells using NBD-cholesterol staining a... 23025824
Sterol O-acyltransferase 1 IC50 = 310.0 nM 6.51 Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified chol... 29945757
Sterol O-acyltransferase 1 IC50 = 400.0 nM 6.4 Compound was tested for its ability to penetrate the cell wall and inhibit macro... -
Unchecked EC50 = 600.0 nM 6.22 Induction of ABCA1 mRNA expression in human MC65 cells after 24 hrs 23025824
Huh-7 EC50 = 600.0 nM 6.22 Induction of ABCA1 mRNA expression in human HuH7 cells after 24 hrs 23025824

Literature References

PubMed DOI Target Context # Activities
10450977 10.1016/s0960-894x(99)00330-3 Sterol O-acyltransferase 1 6
- 10.1016/0960-894X(96)00310-1 Oryctolagus cuniculus 4
29945757 10.1016/j.bmc.2018.06.024 Unchecked 4
36473091 10.1021/acs.jmedchem.2c01265 Unchecked 4
8691430 10.1021/jm960170f Oryctolagus cuniculus 4
- 10.1016/0960-894X(95)00025-O Rattus norvegicus 4
10450977 10.1016/s0960-894x(99)00330-3 Acyl-CoA:cholesterol acyltransferase 3
36473091 10.1021/acs.jmedchem.2c01265 Rattus norvegicus 3
7241506 10.1021/jm00137a004 Sterol O-acyltransferase 1 3
8021912 10.1021/jm00038a001 Cricetinae gen. sp. 3
8831757 10.1021/jm9604033 Oryctolagus cuniculus 3
7752185 10.1021/jm00010a004 Cricetinae gen. sp. 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
8021912 10.1021/jm00038a001 Sterol O-acyltransferase 1 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
7636880 10.1021/jm00016a021 Rattus norvegicus 2
7636880 10.1021/jm00016a021 Unchecked 2
8691430 10.1021/jm960170f Acyl-CoA:cholesterol acyltransferase 2
8632433 10.1021/jm950828+ Rattus norvegicus 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2

Data from ChEMBL 36 via Core Engine