Compound Detail
CHEMBL1766683
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Basic Information
| ChEMBL ID | CHEMBL1766683 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKVVTYKOKCNKEI-UHFFFAOYSA-N |
7
Targets
8
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
2.88
ALogP
6
HBA
1
HBD
93.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5637 CHEMBL612565 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| NCI/ADR-RES CHEMBL613829 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| HEY CHEMBL613869 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.26 | 5.23 | 5500.0 | 2 |
| UMUC3 CHEMBL612799 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 520.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 770.45 | nM | Mus musculus |
| T1/2 | 3.5 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5637 | IC50 | = | 700.0 | nM | 6.16 | Cytotoxicity against human 5637 cells after 72 hrs by MTT assay | 21443194 |
| NCI/ADR-RES | IC50 | = | 1000.0 | nM | 6.0 | Cytotoxicity against human NCI/ADR-RES cells after 72 hrs by MTT assay | 21443194 |
| MDA-MB-435 | IC50 | = | 1400.0 | nM | 5.85 | Cytotoxicity against human MDA-MB-435 cells after 72 hrs by MTT assay | 21443194 |
| HEY | IC50 | = | 1500.0 | nM | 5.82 | Cytotoxicity against human HEY cells after 72 hrs by MTT assay | 21443194 |
| HT-29 | IC50 | = | 1800.0 | nM | 5.75 | Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay | 21443194 |
| HCT-116 | IC50 | = | 5500.0 | nM | 5.26 | Cytotoxicity against p53 deficient human HCT116 cells expressing p53 after 72 hr... | 21443194 |
| UMUC3 | IC50 | = | 6300.0 | nM | 5.2 | Cytotoxicity against human UM-UC-3 cells after 72 hrs by MTT assay | 21443194 |
| HCT-116 | IC50 | = | 6300.0 | nM | 5.2 | Cytotoxicity against human HCT116 cells expressing p53 after 72 hrs by MTT assay | 21443194 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21443194 | 10.1021/jm101655d | MDA-MB-435 | 20 |
| 21443194 | 10.1021/jm101655d | Mus musculus | 5 |
| 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 | UMUC3 | 1 |
| 21443194 | 10.1021/jm101655d | HT-29 | 1 |
| 21443194 | 10.1021/jm101655d | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine