Compound Detail
CHEMBL1766690
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Basic Information
| ChEMBL ID | CHEMBL1766690 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQIDVHXZIVFQNW-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
396.5
MW (Da)
4.61
ALogP
2
HBA
1
HBD
49.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI/ADR-RES CHEMBL613829 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| 5637 CHEMBL612565 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| HEY CHEMBL613869 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.17 | 5.15 | 6800.0 | 2 |
| MDA-MB-435 CHEMBL614697 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI/ADR-RES | IC50 | = | 300.0 | nM | 6.52 | Cytotoxicity against human NCI/ADR-RES cells after 72 hrs by MTT assay | 21443194 |
| 5637 | IC50 | = | 500.0 | nM | 6.3 | Cytotoxicity against human 5637 cells after 72 hrs by MTT assay | 21443194 |
| HEY | IC50 | = | 1700.0 | nM | 5.77 | Cytotoxicity against human HEY cells after 72 hrs by MTT assay | 21443194 |
| HT-29 | IC50 | = | 4900.0 | nM | 5.31 | Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay | 21443194 |
| HCT-116 | IC50 | = | 6800.0 | nM | 5.17 | Cytotoxicity against human HCT116 cells expressing p53 after 72 hrs by MTT assay | 21443194 |
| MDA-MB-435 | IC50 | = | 7300.0 | nM | 5.14 | Cytotoxicity against human MDA-MB-435 cells after 72 hrs by MTT assay | 21443194 |
| HCT-116 | IC50 | = | 7400.0 | nM | 5.13 | 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