Compound Detail
CHEMBL5394765
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Basic Information
| ChEMBL ID | CHEMBL5394765 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHUSWNSEYYLQKJ-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
472.3
MW (Da)
4.48
ALogP
6
HBA
2
HBD
87.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| J774.2 CHEMBL614484 | IC50 | 5.69 | 5.69 | 2030.0 | 1 |
| KB 3-1 CHEMBL614590 | IC50 | 5.56 | 5.56 | 2740.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.42 | 5.42 | 3820.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.2 | 5.2 | 6310.0 | 1 |
| NIH3T3 CHEMBL614822 | IC50 | 4.52 | 4.52 | 30440.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.51 | 4.51 | 31160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| J774.2 | IC50 | = | 2030.0 | nM | 5.69 | Cytotoxicity against mouse J774.2 cells assessed as cell growth inhibition incub... | 37001390 |
| KB 3-1 | IC50 | = | 2740.0 | nM | 5.56 | Cytotoxicity against human KB 3-1 cells assessed as cell growth inhibition incub... | 37001390 |
| Unchecked | IC50 | = | 3820.0 | nM | 5.42 | Cytotoxicity against human HCT116-p53-null cells assessed as cell growth inhibit... | 37001390 |
| HCT-116 | IC50 | = | 4700.0 | nM | 5.33 | Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition incu... | 37001390 |
| K562 | IC50 | = | 6310.0 | nM | 5.2 | Cytotoxicity against human K562 cells assessed as cell growth inhibition incubat... | 37001390 |
| NIH3T3 | IC50 | = | 30440.0 | nM | 4.52 | Cytotoxicity against mouse NIH3T3 cells assessed as cell growth inhibition incub... | 37001390 |
| MCF7 | IC50 | = | 31160.0 | nM | 4.51 | Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat... | 37001390 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37001390 | 10.1016/j.ejmech.2023.115304 | HCT-116 | 1 |
| 37001390 | 10.1016/j.ejmech.2023.115304 | Unchecked | 1 |
| 37001390 | 10.1016/j.ejmech.2023.115304 | MCF7 | 1 |
| 37001390 | 10.1016/j.ejmech.2023.115304 | KB 3-1 | 1 |
| 37001390 | 10.1016/j.ejmech.2023.115304 | K562 | 1 |
| 37001390 | 10.1016/j.ejmech.2023.115304 | J774.2 | 1 |
| 37001390 | 10.1016/j.ejmech.2023.115304 | NIH3T3 | 1 |
| 37001390 | 10.1016/j.ejmech.2023.115304 | HaCaT | 1 |
| 37001390 | 10.1016/j.ejmech.2023.115304 | Salmon testes DNA | 1 |
Data from ChEMBL 36 via Core Engine