Compound Detail
CHEMBL123431
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COc1ccccc1C(=O)O[C@H]1[C@@H]2[C@]3(OC(C)=O)CO[C@@H]3C[C@H](O)[C@@]2(C)C(=O)[C@H](OC(C)=O)C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C[C@]1(O)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL123431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEYAFKGXVCOFGR-JBTWBBNCSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
883.9
MW (Da)
3.74
ALogP
15
HBA
4
HBD
230.5
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Burkitts lymphoma cell CHEMBL614365 | IC50 | 9.17 | 9.17 | 0.7 | 1 |
| ptx-10/22 CHEMBL614142 | IC50 | 9.02 | 9.02 | 0.9 | 1 |
| Panel ovarian (Carcinoma cell lines) CHEMBL615007 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Panel colon (Carcinoma cell lines) CHEMBL614467 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Bos taurus CHEMBL613489 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Burkitts lymphoma cell | IC50 | = | 0.67 | nM | 9.17 | Cytotoxic activity against was measured human Burkitt lymphoma cell lines. | 9733497 |
| ptx-10/22 | IC50 | = | 0.95 | nM | 9.02 | Relative resistance was measured against human paclitaxel-resistant cell lines | 9733497 |
| Panel ovarian (Carcinoma cell lines) | IC50 | = | 1.4 | nM | 8.85 | Cytotoxic activity was measured against human Ovarian carcinoma cell lines | 9733497 |
| Panel colon (Carcinoma cell lines) | IC50 | = | 1.9 | nM | 8.72 | Cytotoxic activity was measured against human colon carcinoma cell lines | 9733497 |
| Bos taurus | IC50 | = | 1200.0 | nM | 5.92 | 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 | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine