Compound Detail
CHEMBL4866726
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COC(=O)N(C)/N=N/c1ccc(COC(=O)Nc2cc3c4c(cccc4c2)C(=O)N(CCN(C)C)C3=O)cc1
Basic Information
| ChEMBL ID | CHEMBL4866726 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWXZUPHVAMRLKE-QVIHXGFCSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
532.6
MW (Da)
4.44
ALogP
9
HBA
1
HBD
133.2
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H1299 CHEMBL612255 | IC50 | 5.75 | 5.75 | 1790.0 | 1 |
| A 172 CHEMBL614512 | IC50 | 5.56 | 5.56 | 2730.0 | 1 |
| MDA-MB-238 CHEMBL613513 | IC50 | 5.52 | 5.52 | 3020.0 | 1 |
| WM 266-4 CHEMBL4296510 | IC50 | 5.42 | 5.42 | 3790.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 40.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H1299 | IC50 | = | 1790.0 | nM | 5.75 | Cytotoxicity against human NCI-H1299 cells assessed as cell viability measured a... | 34507011 |
| A 172 | IC50 | = | 2730.0 | nM | 5.56 | Cytotoxicity against human A 172 cells assessed as cell viability measured after... | 34507011 |
| MDA-MB-238 | IC50 | = | 3020.0 | nM | 5.52 | Cytotoxicity against human MDA-MB-238 cells assessed as cell viability measured ... | 34507011 |
| WM 266-4 | IC50 | = | 3790.0 | nM | 5.42 | Cytotoxicity against human WM 266-4 cells assessed as cell viability measured af... | 34507011 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34507011 | 10.1016/j.ejmech.2021.113811 | ADMET | 3 |
| 34507011 | 10.1016/j.ejmech.2021.113811 | MDA-MB-238 | 3 |
| 34507011 | 10.1016/j.ejmech.2021.113811 | Unchecked | 2 |
| 34507011 | 10.1016/j.ejmech.2021.113811 | A 172 | 1 |
| 34507011 | 10.1016/j.ejmech.2021.113811 | WM 266-4 | 1 |
| 34507011 | 10.1016/j.ejmech.2021.113811 | NCI-H1299 | 1 |
Data from ChEMBL 36 via Core Engine