Compound Detail
CHEMBL118107
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Cc1cn(-c2cc(Cl)ccc2CCCCCC[C@@H](O)C[C@](O)(CC(=O)O)C(=O)O)cc1C
Basic Information
| ChEMBL ID | CHEMBL118107 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQXXDSCELHRCEA-YKSBVNFPSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
466.0
MW (Da)
4.28
ALogP
5
HBA
4
HBD
120.0
PSA (Ų)
0.33
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-citrate synthase CHEMBL3720 | Ki | 6.52 | 6.41 | 300.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-citrate synthase | Ki | = | 300.0 | nM | 6.52 | Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme | 9733484 |
| ATP-citrate synthase | Ki | = | 340.0 | nM | 6.47 | Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme | 9733484 |
| ATP-citrate synthase | Ki | = | 580.0 | nM | 6.24 | 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 | 3 |
Data from ChEMBL 36 via Core Engine