Compound Detail
CHEMBL4752154
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCC(=O)N4CCCCC4)ccc3nc2-1
Basic Information
| ChEMBL ID | CHEMBL4752154 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBFKTRQQCLNVNY-MHZLTWQESA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
489.5
MW (Da)
2.47
ALogP
8
HBA
1
HBD
111.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| A549 CHEMBL392 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 6.57 | 6.57 | 272.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.86 | 5.86 | 1380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 17.0 | nM | 7.77 | Cytotoxicity against human HCT-116 assessed as reduction in cell viability measu... | 32650182 |
| A549 | IC50 | = | 55.0 | nM | 7.26 | Cytotoxicity against human A549 assessed as reduction in cell viability measured... | 32650182 |
| LoVo | IC50 | = | 272.0 | nM | 6.57 | Cytotoxicity against human LoVo assessed as reduction in cell viability measured... | 32650182 |
| HeLa | IC50 | = | 380.0 | nM | 6.42 | Cytotoxicity against human Hela assessed as reduction in cell viability measured... | 32650182 |
| COLO 205 | IC50 | = | 540.0 | nM | 6.27 | Cytotoxicity against human COLO 205 assessed as reduction in cell viability meas... | 32650182 |
| NCI-H1975 | IC50 | = | 1380.0 | nM | 5.86 | 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