Compound Detail
CHEMBL123018
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COc1cc(OC)cc(C(=O)O[C@H]2[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@]2(O)C3(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL123018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWQQDEMRYJVVNM-XOVTVWCYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
914.0
MW (Da)
3.75
ALogP
16
HBA
4
HBD
239.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ptx-10/22 CHEMBL614142 | IC50 | 9.24 | 9.24 | 0.6 | 1 |
| Burkitts lymphoma cell CHEMBL614365 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Panel ovarian (Carcinoma cell lines) CHEMBL615007 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Panel colon (Carcinoma cell lines) CHEMBL614467 | IC50 | 8.27 | 8.27 | 5.4 | 1 |
| Bos taurus CHEMBL613489 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ptx-10/22 | IC50 | = | 0.57 | nM | 9.24 | Relative resistance was measured against human paclitaxel-resistant cell lines | 9733497 |
| Burkitts lymphoma cell | IC50 | = | 1.0 | nM | 9.0 | Cytotoxic activity against was measured human Burkitt lymphoma cell lines. | 9733497 |
| Panel ovarian (Carcinoma cell lines) | IC50 | = | 3.3 | nM | 8.48 | Cytotoxic activity was measured against human Ovarian carcinoma cell lines | 9733497 |
| Panel colon (Carcinoma cell lines) | IC50 | = | 5.4 | nM | 8.27 | Cytotoxic activity was measured against human colon carcinoma cell lines | 9733497 |
| Bos taurus | IC50 | = | 4700.0 | nM | 5.33 | 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