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Compound Detail

CHEMBL277986

CL-277082
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CCCCCCCN(Cc1ccc(CC(C)(C)C)cc1)C(=O)Nc1ccc(F)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL277986
Name CL-277082
Phase Preclinical
Structure Type MOL
InChI Key QKJLDOBXDUVGEE-UHFFFAOYSA-N
4
Targets
17
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

430.6
MW (Da)
7.56
ALogP
1
HBA
1
HBD
32.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H36F2N2O
MW 430.58
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.40

Activity Summary

IC50 17 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA:cholesterol acyltransferase
CHEMBL6141
 IC50 7.48 6.7475 33.0 8
Sterol O-acyltransferase 1
CHEMBL2782
 IC50 6.85 6.05 140.0 5
Unchecked
CHEMBL612545
 IC50 6.85 6.0667 140.0 3
Sterol O-acyltransferase 1
CHEMBL285
 IC50 5.5 5.5 3200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA:cholesterol acyltransferase IC50 = 33.0 nM 7.48 In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase... 9632372
Acyl-CoA:cholesterol acyltransferase IC50 = 33.0 nM 7.48 In vitro inhibitory activity towards ACAT by the displacement of [1-14C]oleolyl-... 9871633
Acyl-CoA:cholesterol acyltransferase IC50 = 120.0 nM 6.92 In vitro inhibition of intestinal Acyl coenzyme A:cholesterol acyltransferase in... -
Sterol O-acyltransferase 1 IC50 = 140.0 nM 6.85 Compound was evaluated for the effect on Cholesterol O-Acyltransferase (ACAT) in... 3100794
Unchecked IC50 = 140.0 nM 6.85 Inhibition of monkey intestinal microsomes ACAT 36473091
Acyl-CoA:cholesterol acyltransferase IC50 = 180.0 nM 6.75 Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabb... 8496931
Acyl-CoA:cholesterol acyltransferase IC50 = 180.0 nM 6.75 Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from r... 8496930
Acyl-CoA:cholesterol acyltransferase IC50 = 320.0 nM 6.5 In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase... 8145231
Sterol O-acyltransferase 1 IC50 = 740.0 nM 6.13 Compound was evaluated for the effect on Cholesterol O-Acyltransferase (ACAT) in... 3100794
Unchecked IC50 = 740.0 nM 6.13 Inhibition of monkey liver microsomes ACAT 36473091
Sterol O-acyltransferase 1 IC50 = 810.0 nM 6.09 Inhibition of smooth muscle cell ACAT activity for cells stimulated by cationize... 3100794
Acyl-CoA:cholesterol acyltransferase IC50 = 900.0 nM 6.05 Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabb... 8496931
Acyl-CoA:cholesterol acyltransferase IC50 = 900.0 nM 6.05 Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from r... 8496930
Sterol O-acyltransferase 1 IC50 = 1090.0 nM 5.96 Inhibition of smooth muscle cell ACAT activity for cells stimulated by native LD... 3100794
Sterol O-acyltransferase 1 IC50 = 3200.0 nM 5.5 In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver ... 7752185
Sterol O-acyltransferase 1 IC50 = 6060.0 nM 5.22 Compound was evaluated for the effect on Cholesterol O-Acyltransferase (ACAT) in... 3100794
Unchecked IC50 = 6060.0 nM 5.22 Inhibition of monkey aorta homogenate ACAT 36473091

Literature References

PubMed DOI Target Context # Activities
3100794 10.1021/jm00157a002 Sterol O-acyltransferase 1 14
3100794 10.1021/jm00157a002 Rattus norvegicus 10
7752185 10.1021/jm00010a004 Cricetinae gen. sp. 3
36473091 10.1021/acs.jmedchem.2c01265 Unchecked 3
9871633 10.1016/s0960-894x(97)10191-3 Rattus norvegicus 2
8145231 10.1021/jm00032a014 Cricetinae gen. sp. 2
- 10.1016/S0960-894X(01)80888-X Rattus norvegicus 2
8496931 10.1021/jm00063a014 Acyl-CoA:cholesterol acyltransferase 2
8496930 10.1021/jm00063a013 Acyl-CoA:cholesterol acyltransferase 2
7752185 10.1021/jm00010a004 Sterol O-acyltransferase 1 1
9871633 10.1016/s0960-894x(97)10191-3 Acyl-CoA:cholesterol acyltransferase 1
8145231 10.1021/jm00032a014 Acyl-CoA:cholesterol acyltransferase 1
- 10.1016/S0960-894X(01)80888-X Acyl-CoA:cholesterol acyltransferase 1
8496931 10.1021/jm00063a014 Rattus norvegicus 1
9632372 10.1021/jm9800853 Acyl-CoA:cholesterol acyltransferase 1
9632372 10.1021/jm9800853 Sterol O-acyltransferase, Soat 1

Data from ChEMBL 36 via Core Engine