Compound Detail
CHEMBL120641
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O=C(O)C[C@@](O)(C[C@H](O)CCCCCn1cc([N+](=O)[O-])c2cc(Cl)ccc21)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL120641 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQFRHKZYLKOXHP-YJYMSZOUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
442.9
MW (Da)
2.80
ALogP
7
HBA
4
HBD
163.1
PSA (Ų)
0.22
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-citrate synthase CHEMBL3720 | Ki | 4.19 | 4.19 | 64000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-citrate synthase | Ki | = | 64000.0 | nM | 4.19 | 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