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

CHEMBL4288347

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
CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4288347
Phase Preclinical
Structure Type MOL
InChI Key FIESYXUDBWMLRP-UHFFFAOYSA-N
Parent Compound CHEMBL3890942
Active Moiety CHEMBL3890942
2
Targets
5
Activities
1
Assay Types
14
PK Parameters
19
Publications
0
Known Names

Molecular Properties

502.7
MW (Da)
4.06
ALogP
8
HBA
2
HBD
77.2
PSA (Ų)
0.42
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 C23H31ClN6OS3
MW 539.20
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -2.03

Activity Summary

IC50 5 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sterol O-acyltransferase 1
CHEMBL2782
 IC50 7.58 6.965 26.0 2
Unchecked
CHEMBL612545
 IC50 7.08 6.715 84.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 3000.0 ng.hr.mL-1 Macaca mulatta
AUC 13932.0 ng.hr.mL-1 Canis lupus familiaris
AUC 3575.0 ng.hr.mL-1 Canis lupus familiaris
AUC 594.0 ng.hr.mL-1 Rattus norvegicus
Cmax 1989.1 nM Macaca mulatta
Cmax 1129.81 nM Rattus norvegicus
Cmax 10872.42 nM Canis lupus familiaris
Cmax 2832.48 nM Canis lupus familiaris
Cmax 381.91 nM Rattus norvegicus
Fu 0.027 - Oryctolagus cuniculus
T1/2 2.1 hr Rattus norvegicus
Tmax 1.0 hr Canis lupus familiaris
Tmax 2.3 hr Canis lupus familiaris
Tmax 0.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sterol O-acyltransferase 1 IC50 = 26.0 nM 7.58 Inhibition of ACAT in human J774A.1 cells assessed as reduction in esterified-ch... 30433781
Unchecked IC50 = 84.0 nM 7.08 Inhibition of ACAT in arterial homogenates isolated from 1% cholesterol fed New ... 30433781
Unchecked IC50 = 450.0 nM 6.35 Inhibition of ACAT in New Zealand White rabbit intestinal microsomes assessed as... 30433781
Sterol O-acyltransferase 1 IC50 = 450.0 nM 6.35 Inhibition of human ACAT1 30433781

Literature References

PubMed DOI Target Context # Activities
32334935 10.1016/j.bmc.2020.115457 ADMET 12
30433781 10.1021/acs.jmedchem.8b01256 Canis familiaris 8
32334935 10.1016/j.bmc.2020.115457 Cytochrome P450 8
30433781 10.1021/acs.jmedchem.8b01256 Hamster 7
30433781 10.1021/acs.jmedchem.8b01256 Unchecked 6
30433781 10.1021/acs.jmedchem.8b01256 Rattus norvegicus 5
30433781 10.1021/acs.jmedchem.8b01256 Rhesus monkey 4
30433781 10.1021/acs.jmedchem.8b01256 Salmonella typhimurium 4
32334935 10.1016/j.bmc.2020.115457 Cytochrome P450 3A4 4
32334935 10.1016/j.bmc.2020.115457 Cytochrome P450 3A5 4
32334935 10.1016/j.bmc.2020.115457 Cytochrome P450 2C9 4
30433781 10.1021/acs.jmedchem.8b01256 No relevant target 2
30433781 10.1021/acs.jmedchem.8b01256 Sterol O-acyltransferase 1 2
32334935 10.1016/j.bmc.2020.115457 Cytochrome P450 3A2 2
32334935 10.1016/j.bmc.2020.115457 Cytochrome P450 2C11 1
32334935 10.1016/j.bmc.2020.115457 Cytochrome P450 2D6 1
30433781 10.1021/acs.jmedchem.8b01256 Escherichia coli 1
30433781 10.1021/acs.jmedchem.8b01256 ADMET 1
30433781 10.1021/acs.jmedchem.8b01256 Sterol O-acyltransferase 2 1

Data from ChEMBL 36 via Core Engine