Compound Detail
CHEMBL503225
HETERONEMIN ACETATE Enter ChEMBL ID:
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CC(=O)O[C@@H]1OC=C2[C@@H](OC(C)=O)C[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](OC(C)=O)[C@]3(C)[C@H]21
Basic Information
| ChEMBL ID | CHEMBL503225 |
| Name | HETERONEMIN ACETATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZGUZCQEPZRJOT-ONZUFQJTSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
530.7
MW (Da)
5.95
ALogP
7
HBA
0
HBD
88.1
PSA (Ų)
0.33
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.19 | 5.19 | 6450.0 | 1 |
| Vero CHEMBL391 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| SK-MEL CHEMBL614914 | IC50 | 4.78 | 4.78 | 16700.0 | 1 |
| Mycobacterium intracellulare CHEMBL612640 | IC50 | 4.73 | 4.73 | 18800.0 | 1 |
| BT-549 CHEMBL614072 | IC50 | 4.73 | 4.73 | 18800.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 4.73 | 4.73 | 18800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 6450.0 | nM | 5.19 | Cytotoxicity against human MCF7 cells by SRB assay | 15497961 |
| Vero | IC50 | = | 9000.0 | nM | 5.05 | Cytotoxicity against african green monkey Vero cells after 48 hrs by Neutral red... | 19658408 |
| SK-MEL | IC50 | = | 16700.0 | nM | 4.78 | Cytotoxicity against human SK-MEL cells after 48 hrs by Neutral red assay | 19658408 |
| SK-OV-3 | IC50 | = | 18800.0 | nM | 4.73 | Cytotoxicity against human SKOV3 cells after 48 hrs by Neutral red assay | 19658408 |
| BT-549 | IC50 | = | 18800.0 | nM | 4.73 | Cytotoxicity against human BT549 cells after 48 hrs by Neutral red assay | 19658408 |
| Mycobacterium intracellulare | IC50 | = | 18800.0 | nM | 4.73 | Antimicrobial activity against methicillin resistant Mycobacterium intracellular... | 19658408 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15497961 | 10.1021/np0498354 | Mycobacterium tuberculosis | 1 |
| 15497961 | 10.1021/np0498354 | MCF7 | 1 |
| 15497961 | 10.1021/np0498354 | HT-29 | 1 |
| 15497961 | 10.1021/np0498354 | HeLa | 1 |
| 15497961 | 10.1021/np0498354 | KB | 1 |
| 19658408 | 10.1021/np900326a | SK-OV-3 | 1 |
| 19658408 | 10.1021/np900326a | SK-MEL | 1 |
| 19658408 | 10.1021/np900326a | BT-549 | 1 |
| 19658408 | 10.1021/np900326a | Vero | 1 |
| 19658408 | 10.1021/np900326a | Staphylococcus aureus | 1 |
| 19658408 | 10.1021/np900326a | Mycobacterium intracellulare | 1 |
Data from ChEMBL 36 via Core Engine