Compound Detail
CHEMBL4744080
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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCC(=O)N4CCCC4)ccc3nc2-1
Basic Information
| ChEMBL ID | CHEMBL4744080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGQYJQIECSVMGQ-SANMLTNESA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
475.5
MW (Da)
2.08
ALogP
8
HBA
1
HBD
111.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 6.06 | 6.06 | 880.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.86 | 5.86 | 1370.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.55 | 5.55 | 2810.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 5.55 | 5.55 | 2830.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 80.0 | nM | 7.1 | Cytotoxicity against human A549 assessed as reduction in cell viability measured... | 32650182 |
| HCT-116 | IC50 | = | 81.0 | nM | 7.09 | Cytotoxicity against human HCT-116 assessed as reduction in cell viability measu... | 32650182 |
| LoVo | IC50 | = | 880.0 | nM | 6.06 | Cytotoxicity against human LoVo assessed as reduction in cell viability measured... | 32650182 |
| HeLa | IC50 | = | 1370.0 | nM | 5.86 | Cytotoxicity against human Hela assessed as reduction in cell viability measured... | 32650182 |
| COLO 205 | IC50 | = | 2830.0 | nM | 5.55 | Cytotoxicity against human COLO 205 assessed as reduction in cell viability meas... | 32650182 |
| NCI-H1975 | IC50 | = | 2810.0 | nM | 5.55 | Cytotoxicity against human NCI-H1975 assessed as reduction in cell viability mea... | 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