Compound Detail
CHEMBL4750133
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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCC(=O)N4CCN(C)CC4)ccc3nc2-1
Basic Information
| ChEMBL ID | CHEMBL4750133 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCRUXXFOFNUVOH-MHZLTWQESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
504.5
MW (Da)
1.23
ALogP
9
HBA
1
HBD
114.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 5.59 | 5.59 | 2570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 2570.0 | nM | 5.59 | Cytotoxicity against human Hela assessed as reduction in cell viability measured... | 32650182 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32650182 | 10.1016/j.ejmech.2020.112528 | A549 | 1 |
| 32650182 | 10.1016/j.ejmech.2020.112528 | HCT-116 | 1 |
| 32650182 | 10.1016/j.ejmech.2020.112528 | LoVo | 1 |
| 32650182 | 10.1016/j.ejmech.2020.112528 | COLO 205 | 1 |
| 32650182 | 10.1016/j.ejmech.2020.112528 | Raji | 1 |
| 32650182 | 10.1016/j.ejmech.2020.112528 | HeLa | 1 |
| 32650182 | 10.1016/j.ejmech.2020.112528 | NCI-H1975 | 1 |
Data from ChEMBL 36 via Core Engine