Compound Detail
CHEMBL119012
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COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(Br)C(N=[N+]=[N-])C(C)O1
Basic Information
| ChEMBL ID | CHEMBL119012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PADAPILAXOGAOG-JYZNYWJRSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
616.4
MW (Da)
3.78
ALogP
10
HBA
3
HBD
188.3
PSA (Ų)
0.13
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.3
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 500.0 | nM | 6.3 | In vitro cytotoxic activity was evaluated using the murine leukemia L1210 cell l... | 12443763 |
| KB 3-1 | IC50 | = | 800.0 | nM | 6.1 | In vitro cytotoxic activity was evaluated using the human epidermoid carcinoma c... | 12443763 |
| KB | IC50 | = | 900.0 | nM | 6.05 | In vitro cytotoxic activity was evaluated using the KB-3-1 resistant to adriamyc... | 12443763 |
| MES-SA | IC50 | = | 2000.0 | nM | 5.7 | In vitro cytotoxic activity was evaluated using the MES-SA multidrug-resistant s... | 12443763 |
| MES-SA | IC50 | = | 7000.0 | nM | 5.16 | In vitro cytotoxic activity was evaluated using the human uterine sarcoma cell l... | 12443763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12443763 | 10.1016/s0960-894x(02)00823-5 | KB | 2 |
| 12443763 | 10.1016/s0960-894x(02)00823-5 | MES-SA | 2 |
| 12443763 | 10.1016/s0960-894x(02)00823-5 | L1210 | 1 |
| 12443763 | 10.1016/s0960-894x(02)00823-5 | KB 3-1 | 1 |
| 12443763 | 10.1016/s0960-894x(02)00823-5 | SK-MES-1 | 1 |
Data from ChEMBL 36 via Core Engine