Compound Detail
CHEMBL118726
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O=C(O)C[C@@](O)(C[C@H](O)CCCCCn1cc(Cc2ccccc2)c2cc(Cl)ccc21)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL118726 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCDSFTGSUSPFFJ-RLWLMLJZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
488.0
MW (Da)
4.49
ALogP
5
HBA
4
HBD
120.0
PSA (Ų)
0.26
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-citrate synthase CHEMBL3720 | Ki | 5.54 | 5.54 | 2900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-citrate synthase | Ki | = | 2900.0 | nM | 5.54 | Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme | 9733484 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9733484 | 10.1021/jm980091z | ATP-citrate synthase | 1 |
Data from ChEMBL 36 via Core Engine