Compound Detail
CHEMBL118715
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Basic Information
| ChEMBL ID | CHEMBL118715 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMJBYMUCKBYSCP-CVYQJGLWSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
208.1
MW (Da)
-2.28
ALogP
5
HBA
5
HBD
152.4
PSA (Ų)
0.34
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.82
IC50 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-citrate synthase CHEMBL2745 | Ki | 6.82 | 5.788 | 150.0 | 5 |
| ATP-citrate synthase CHEMBL3720 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-citrate synthase | IC50 | = | 150.0 | nM | 6.82 | Inhibition of human recombinant ATP-citrate lyase | 17383874 |
| ATP-citrate synthase | Ki | = | 150.0 | nM | 6.82 | Reversible binding potential for rat ATP-Citrate Lyase as carbon-carbon bond cle... | 7853346 |
| ATP-citrate synthase | Ki | = | 150.0 | nM | 6.82 | Inhibition of rat liver ACLY | 21726077 |
| ATP-citrate synthase | Ki | = | 8000.0 | nM | 5.1 | Inhibition of rat liver ACLY by fluorimetric analysis | 21726077 |
| ATP-citrate synthase | Ki | = | 8000.0 | nM | 5.1 | Inhibition of rat liver ACLY | 30195238 |
| ATP-citrate synthase | Ki | = | 8000.0 | nM | 5.1 | Binding affinity to rat liver ACLY assessed as inhibition constant | 37428122 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8784456 | 10.1021/jm960167w | HepG2 | 9 |
| 9733484 | 10.1021/jm980091z | HepG2 | 8 |
| 7853346 | 10.1021/jm00003a016 | ATP-citrate synthase | 2 |
| 21726077 | 10.1021/jm2005805 | ATP-citrate synthase | 2 |
| 30195238 | 10.1016/j.ejmech.2018.09.001 | ATP-citrate synthase | 2 |
| 17383874 | 10.1016/j.bmcl.2007.03.017 | ATP-citrate synthase | 1 |
| 28129980 | 10.1016/j.bmcl.2017.01.001 | ATP-citrate synthase | 1 |
| 37428122 | 10.1021/acs.jmedchem.3c00179 | ATP-citrate synthase | 1 |
Data from ChEMBL 36 via Core Engine