Compound Detail
CHEMBL118918
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Basic Information
| ChEMBL ID | CHEMBL118918 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYQCQTSIIIUTFF-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
393.3
MW (Da)
5.01
ALogP
3
HBA
2
HBD
74.6
PSA (Ų)
0.49
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-citrate synthase CHEMBL3720 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| ATP-citrate synthase CHEMBL2745 | Ki | 5.58 | 5.58 | 2600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-citrate synthase | Ki | = | 1200.0 | nM | 5.92 | Binding affinity to ACLY (unknown origin) assessed as inhibition constant | 37428122 |
| ATP-citrate synthase | Ki | = | 2600.0 | nM | 5.58 | Inhibitory activity against rat ATP-citrate lyase activity by the maleate dehydr... | 8784456 |
| ATP-citrate synthase | Ki | = | 2600.0 | nM | 5.58 | Inhibition of rat liver ACLY | 30195238 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8784456 | 10.1021/jm960167w | ATP-citrate synthase | 1 |
| 30195238 | 10.1016/j.ejmech.2018.09.001 | ATP-citrate synthase | 1 |
| 37428122 | 10.1021/acs.jmedchem.3c00179 | ATP-citrate synthase | 1 |
Data from ChEMBL 36 via Core Engine