Compound Detail
CHEMBL505302
HECTOCHLORIN Enter ChEMBL ID:
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CC(=O)O[C@@H]1c2nc(cs2)C(=O)O[C@@H](CCCC(C)(Cl)Cl)[C@H](C)C(=O)O[C@@H](C(C)(C)O)c2nc(cs2)C(=O)OC1(C)C
Basic Information
| ChEMBL ID | CHEMBL505302 |
| Name | HECTOCHLORIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USXIYWCPCGVOKF-NOENWEJRSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
665.6
MW (Da)
5.73
ALogP
13
HBA
1
HBD
151.2
PSA (Ų)
0.23
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.7
EC50 1 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Candida albicans CHEMBL366 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| CA46 CHEMBL612566 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CA46 | IC50 | = | 20.0 | nM | 7.7 | Antiproliferative activity against human CA46 cells after 24 hrs | 12088429 |
| Candida albicans | IC50 | = | 20.0 | nM | 7.7 | Antifungal activity against Candida albicans as reduction in fungal growth | 33038665 |
| ADMET | IC50 | = | 300.0 | nM | 6.52 | Antiproliferative activity against rat kangaroo PtK2 cells after 48 hrs | 12088429 |
| Unchecked | EC50 | = | 20000.0 | nM | 4.7 | Stimulation of rabbit muscle actin polymerization by centrifugation assay | 12088429 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12088429 | 10.1021/np0106283 | Unchecked | 11 |
| 12088429 | 10.1021/np0106283 | CA46 | 4 |
| 12088429 | 10.1021/np0106283 | Candida albicans | 2 |
| 12088429 | 10.1021/np0106283 | ADMET | 1 |
| 12088429 | 10.1021/np0106283 | Tubulin | 1 |
| 12088429 | 10.1021/np0106283 | NON-PROTEIN TARGET | 1 |
| 12088429 | 10.1021/np0106283 | Pseudomonas aeruginosa | 1 |
| 12088429 | 10.1021/np0106283 | Escherichia coli | 1 |
| 12088429 | 10.1021/np0106283 | Salmonella enterica subsp. enterica | 1 |
| 12088429 | 10.1021/np0106283 | Bacillus subtilis | 1 |
| 12088429 | 10.1021/np0106283 | Staphylococcus aureus | 1 |
| 15974628 | 10.1021/np0500124 | KB | 1 |
| 15974628 | 10.1021/np0500124 | NCI-H187 | 1 |
| 33038665 | 10.1016/j.bmc.2020.115792 | Candida albicans | 1 |
Data from ChEMBL 36 via Core Engine