Compound Detail
CHEMBL201477
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COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N=[N+]=[N-])[C@H](O)[C@H](C)O1
Basic Information
| ChEMBL ID | CHEMBL201477 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQILHTMNLJXCQG-VGBVRHCVSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
553.5
MW (Da)
2.38
ALogP
11
HBA
4
HBD
208.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.12
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 75.0 | nM | 7.12 | Cytotoxicity against K562 cells by MTS | 16451059 |
| K562 | IC50 | = | 75.0 | nM | 7.12 | Cytotoxicity against drug-sensitive K562 cell line by MTS assay | 16509594 |
| KB 3-1 | IC50 | = | 300.0 | nM | 6.52 | Cytotoxicity against drug resistant KB-V cells | 16451059 |
| KB 3-1 | IC50 | = | 300.0 | nM | 6.52 | Cytotoxicity against human epidermoid carcinoma KB-3-1 cells | 16451059 |
| K562 | IC50 | = | 1000.0 | nM | 6.0 | Cytotoxicity against Dox-resistant K562 cells by MTS | 16451059 |
| K562 | IC50 | = | 1000.0 | nM | 6.0 | Cytotoxicity against doxorubicin-resistant K562 cell line by MTS assay | 16509594 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16451059 | 10.1021/jm050800q | K562 | 6 |
| 16509594 | 10.1021/jm050916m | K562 | 3 |
| 16451059 | 10.1021/jm050800q | KB 3-1 | 2 |
| 16451059 | 10.1021/jm050800q | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine