Compound Detail
CHEMBL4790035
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CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c2c3ccccc3c3ccccc3n2c1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4790035 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MIWCFUSRNBIBAZ-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
7.18
ALogP
5
HBA
2
HBD
81.1
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CEM-VLB CHEMBL614554 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.5 | 5.5 | 3150.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.86 | 4.86 | 13760.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.83 | 4.83 | 14910.0 | 1 |
| NCI-H1650 CHEMBL1075518 | IC50 | 4.79 | 4.79 | 16300.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.79 | 4.79 | 16240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CEM-VLB | IC50 | = | 480.0 | nM | 6.32 | Cytotoxicity against human CEM-VLB cells assessed as reduction in cell viability... | 32622270 |
| CCRF-CEM | IC50 | = | 3150.0 | nM | 5.5 | Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... | 32622270 |
| Unchecked | IC50 | = | 13760.0 | nM | 4.86 | Cytotoxicity against human PacaS1 cells assessed as reduction in cell viability ... | 32622270 |
| NCI-H460 | IC50 | = | 14910.0 | nM | 4.83 | Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit... | 32622270 |
| HCT-116 | IC50 | = | 16240.0 | nM | 4.79 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 32622270 |
| NCI-H1650 | IC50 | = | 16300.0 | nM | 4.79 | 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 |
Data from ChEMBL 36 via Core Engine