Compound Detail
CHEMBL1766686
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Basic Information
| ChEMBL ID | CHEMBL1766686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQTQVNGFWZDOLM-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
368.4
MW (Da)
3.18
ALogP
3
HBA
1
HBD
62.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI/ADR-RES CHEMBL613829 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| 5637 CHEMBL612565 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| HEY CHEMBL613869 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.98 | 4.935 | 10500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI/ADR-RES | IC50 | = | 1200.0 | nM | 5.92 | Cytotoxicity against human NCI/ADR-RES cells after 72 hrs by MTT assay | 21443194 |
| MDA-MB-435 | IC50 | = | 1700.0 | nM | 5.77 | Cytotoxicity against human MDA-MB-435 cells after 72 hrs by MTT assay | 21443194 |
| 5637 | IC50 | = | 2900.0 | nM | 5.54 | Cytotoxicity against human 5637 cells after 72 hrs by MTT assay | 21443194 |
| HEY | IC50 | = | 4300.0 | nM | 5.37 | Cytotoxicity against human HEY cells after 72 hrs by MTT assay | 21443194 |
| HCT-116 | IC50 | = | 10500.0 | nM | 4.98 | Cytotoxicity against human HCT116 cells expressing p53 after 72 hrs by MTT assay | 21443194 |
| HCT-116 | IC50 | = | 13000.0 | nM | 4.89 | Cytotoxicity against p53 deficient human HCT116 cells expressing p53 after 72 hr... | 21443194 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21443194 | 10.1021/jm101655d | MDA-MB-435 | 2 |
| 21443194 | 10.1021/jm101655d | HCT-116 | 2 |
| 21443194 | 10.1021/jm101655d | NCI/ADR-RES | 1 |
| 21443194 | 10.1021/jm101655d | 5637 | 1 |
| 21443194 | 10.1021/jm101655d | HEY | 1 |
| 21443194 | 10.1021/jm101655d | HT-29 | 1 |
| 21443194 | 10.1021/jm101655d | UMUC3 | 1 |
| 21443194 | 10.1021/jm101655d | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine