Compound Detail
CHEMBL4788412
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Basic Information
| ChEMBL ID | CHEMBL4788412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPHZKJQUUQIFBP-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
353.4
MW (Da)
4.90
ALogP
3
HBA
2
HBD
44.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 5.01 | 5.01 | 9820.0 | 1 |
| CEM-VLB CHEMBL614554 | IC50 | 4.96 | 4.96 | 10930.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.44 | 4.44 | 36670.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.43 | 4.43 | 37460.0 | 1 |
| NCI-H1650 CHEMBL1075518 | IC50 | 4.41 | 4.41 | 38980.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.13 | 4.13 | 73320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 9820.0 | nM | 5.01 | Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... | 32622270 |
| CEM-VLB | IC50 | = | 10930.0 | nM | 4.96 | Cytotoxicity against human CEM-VLB cells assessed as reduction in cell viability... | 32622270 |
| Unchecked | IC50 | = | 36670.0 | nM | 4.44 | Cytotoxicity against human PacaS1 cells assessed as reduction in cell viability ... | 32622270 |
| NCI-H460 | IC50 | = | 37460.0 | nM | 4.43 | Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit... | 32622270 |
| NCI-H1650 | IC50 | = | 38980.0 | nM | 4.41 | Cytotoxicity against human NCI-H1650 cells assessed as reduction in cell viabili... | 32622270 |
| HCT-116 | IC50 | = | 73320.0 | nM | 4.13 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 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 |
Data from ChEMBL 36 via Core Engine