Compound Detail
CHEMBL80331
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CCOC(=O)[C@@H](NC(=O)[C@@H](OC(=O)c1ccc(C)c2cc(OC)ccc12)[C@]1(C)CO1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL80331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQMWIMKXQWYYQQ-BKSPAHHJSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
3.18
ALogP
7
HBA
1
HBD
103.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.5
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CH1 | IC50 | = | 315.0 | nM | 6.5 | The compound was evaluated for the cytotoxicity against human CH1 (ovarian) tumo... | 10698444 |
| A2780 | IC50 | = | 350.0 | nM | 6.46 | The compound was evaluated for the cytotoxicity against human A2780 (ovarian) tu... | 10698444 |
| A2780cisR | IC50 | = | 560.0 | nM | 6.25 | The compound was evaluated for the cytotoxicity against human A2780cisR (ovarian... | 10698444 |
| HT-29 | IC50 | = | 2250.0 | nM | 5.65 | The compound was evaluated for the cytotoxicity against human HT-29 (colon) tumo... | 10698444 |
| SK-OV-3 | IC50 | = | 2950.0 | nM | 5.53 | The compound was evaluated for the cytotoxicity against human SKOV-3 (ovarian) t... | 10698444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10698444 | 10.1016/s0960-894x(99)00663-0 | A2780 | 1 |
| 10698444 | 10.1016/s0960-894x(99)00663-0 | A2780cisR | 1 |
| 10698444 | 10.1016/s0960-894x(99)00663-0 | CH1 | 1 |
| 10698444 | 10.1016/s0960-894x(99)00663-0 | SK-OV-3 | 1 |
| 10698444 | 10.1016/s0960-894x(99)00663-0 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine