Compound Detail
CHEMBL4787074
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Basic Information
| ChEMBL ID | CHEMBL4787074 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSGVQXYAKWXAQL-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
291.4
MW (Da)
3.54
ALogP
3
HBA
2
HBD
44.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CEM-VLB CHEMBL614554 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 6.04 | 6.04 | 910.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.73 | 5.73 | 1880.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.54 | 5.54 | 2870.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| NCI-H1650 CHEMBL1075518 | IC50 | 5.35 | 5.35 | 4460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CEM-VLB | IC50 | = | 550.0 | nM | 6.26 | Cytotoxicity against human CEM-VLB cells assessed as reduction in cell viability... | 32622270 |
| CCRF-CEM | IC50 | = | 910.0 | nM | 6.04 | Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... | 32622270 |
| HCT-116 | IC50 | = | 1880.0 | nM | 5.73 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 32622270 |
| NCI-H460 | IC50 | = | 2870.0 | nM | 5.54 | Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit... | 32622270 |
| Unchecked | IC50 | = | 3500.0 | nM | 5.46 | Cytotoxicity against human PacaS1 cells assessed as reduction in cell viability ... | 32622270 |
| NCI-H1650 | IC50 | = | 4460.0 | nM | 5.35 | Cytotoxicity against human NCI-H1650 cells assessed as reduction in cell viabili... | 32622270 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32622270 | 10.1016/j.ejmech.2020.112516 | Unchecked | 2 |
| 32622270 | 10.1016/j.ejmech.2020.112516 | CCRF-CEM | 1 |
| 32622270 | 10.1016/j.ejmech.2020.112516 | CEM-VLB | 1 |
| 32622270 | 10.1016/j.ejmech.2020.112516 | HCT-116 | 1 |
| 32622270 | 10.1016/j.ejmech.2020.112516 | NCI-H1650 | 1 |
| 32622270 | 10.1016/j.ejmech.2020.112516 | NCI-H460 | 1 |
| 32622270 | 10.1016/j.ejmech.2020.112516 | dsDNA | 1 |
Data from ChEMBL 36 via Core Engine