Compound Detail
CHEMBL2165261
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Basic Information
| ChEMBL ID | CHEMBL2165261 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQDDNXLKKRCUBM-YFKPBYRVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
228.1
MW (Da)
-1.00
ALogP
4
HBA
4
HBD
132.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-citrate synthase CHEMBL2745 | Ki | 6.16 | 6.16 | 700.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.82 | 5.82 | 1500.0 | 1 |
| ATP-citrate synthase CHEMBL3720 | Ki | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-citrate synthase | Ki | = | 700.0 | nM | 6.16 | Inhibition of rat liver ACLY | 21726077 |
| Unchecked | Ki | = | 1500.0 | nM | 5.82 | Inhibition of aconitase (unknown origin) | 30195238 |
| ATP-citrate synthase | Ki | = | 3200.0 | nM | 5.5 | Competitive inhibition of human liver ACLY using varying levels of citrate as su... | 30195238 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21726077 | 10.1021/jm2005805 | ATP-citrate synthase | 1 |
| 30195238 | 10.1016/j.ejmech.2018.09.001 | Unchecked | 1 |
| 30195238 | 10.1016/j.ejmech.2018.09.001 | ATP-citrate synthase | 1 |
Data from ChEMBL 36 via Core Engine