Compound Detail
CHEMBL3349894
ANSAMITOCIN P3 Enter ChEMBL ID:
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COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
Basic Information
| ChEMBL ID | CHEMBL3349894 |
| Name | ANSAMITOCIN P3 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPQNCARIZFLNLF-KUDLRRJMSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
635.1
MW (Da)
4.32
ALogP
9
HBA
2
HBD
136.2
PSA (Ų)
0.37
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 10.22 | 10.22 | 0.1 | 1 |
| J774 CHEMBL614123 | IC50 | 9.33 | 9.33 | 0.5 | 1 |
| Vero CHEMBL391 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.69 | 8.69 | 2.1 | 1 |
| HeLa CHEMBL399 | IC50 | 8.3 | 8.3 | 5.1 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.82 | 7.82 | 15.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.85 | 6.85 | 140.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 0.06 | nM | 10.22 | In vitro cytotoxicity against mouse PC3 prostate cancer cell line. | 15027874 |
| J774 | IC50 | = | 0.47 | nM | 9.33 | In vitro cytotoxicity against mouse J774 macrophages. | 15027874 |
| Vero | IC50 | = | 1.2 | nM | 8.92 | Cytotoxicity against african green monkey Vero cells | 16441066 |
| MCF7 | IC50 | = | 2.063 | nM | 8.69 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 30953881 |
| HeLa | IC50 | = | 5.061 | nM | 8.3 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 30953881 |
| MDA-MB-231 | IC50 | = | 15.06 | nM | 7.82 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 30953881 |
| Unchecked | IC50 | = | 140.62 | nM | 6.85 | Antiproliferative activity against mouse EMT6/AR1 cells assessed as reduction in... | 30953881 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15027874 | 10.1021/jm0304461 | Leishmania donovani | 1 |
| 15027874 | 10.1021/jm0304461 | Trypanosoma brucei | 1 |
| 15027874 | 10.1021/jm0304461 | J774 | 1 |
| 15027874 | 10.1021/jm0304461 | PC-3 | 1 |
| 16441066 | 10.1021/np0502600 | Leishmania donovani | 1 |
| 16441066 | 10.1021/np0502600 | Trypanosoma brucei brucei | 1 |
| 16441066 | 10.1021/np0502600 | Vero | 1 |
| 16441066 | 10.1021/np0502600 | PC-3 | 1 |
| 30953881 | 10.1016/j.ejmech.2019.03.025 | MCF7 | 1 |
| 30953881 | 10.1016/j.ejmech.2019.03.025 | HeLa | 1 |
| 30953881 | 10.1016/j.ejmech.2019.03.025 | Unchecked | 1 |
| 30953881 | 10.1016/j.ejmech.2019.03.025 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine