Compound Detail
CHEMBL333031
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CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3cccc(Cl)c3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL333031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYJBRDLALSKJHL-MZXODVADSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
888.4
MW (Da)
4.39
ALogP
14
HBA
4
HBD
221.3
PSA (Ų)
0.13
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.3
EC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Panel ovarian (Carcinoma cell lines) CHEMBL615007 | IC50 | 10.3 | 10.3 | 0.1 | 1 |
| Burkitts lymphoma cell CHEMBL614365 | IC50 | 9.17 | 9.17 | 0.7 | 1 |
| Panel colon (Carcinoma cell lines) CHEMBL614467 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| ptx-10/22 CHEMBL614142 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Bos taurus CHEMBL613489 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Panel ovarian (Carcinoma cell lines) | IC50 | = | 0.05 | nM | 10.3 | Cytotoxic activity was measured against human Ovarian carcinoma cell lines | 9733497 |
| Burkitts lymphoma cell | IC50 | = | 0.67 | nM | 9.17 | Cytotoxic activity against was measured human Burkitt lymphoma cell lines. | 9733497 |
| Panel colon (Carcinoma cell lines) | IC50 | = | 1.7 | nM | 8.77 | Cytotoxic activity was measured against human colon carcinoma cell lines | 9733497 |
| ptx-10/22 | IC50 | = | 2.9 | nM | 8.54 | Relative resistance was measured against human paclitaxel-resistant cell lines | 9733497 |
| Bos taurus | IC50 | = | 300.0 | nM | 6.52 | Polymerizing activity of tubulin in glutamate against bovine brain tubulin homog... | 9733497 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9733497 | 10.1021/jm980229d | Bos taurus | 1 |
| 9733497 | 10.1021/jm980229d | Unchecked | 1 |
| 9733497 | 10.1021/jm980229d | Burkitts lymphoma cell | 1 |
| 9733497 | 10.1021/jm980229d | Panel ovarian (Carcinoma cell lines) | 1 |
| 9733497 | 10.1021/jm980229d | ptx-10/22 | 1 |
| 9733497 | 10.1021/jm980229d | Panel colon (Carcinoma cell lines) | 1 |
| - | 10.1007/s00044-011-9779-x | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine