Compound Detail
CHEMBL5188131
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Basic Information
| ChEMBL ID | CHEMBL5188131 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IZLXWHZGWLYAHN-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
463.0
MW (Da)
6.18
ALogP
4
HBA
2
HBD
47.6
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 5.2 | 5.2 | 6350.0 | 1 |
| Cytochrome c oxidase subunit 2 CHEMBL6174 | IC50 | 5.13 | 5.13 | 7370.0 | 1 |
| RKO CHEMBL614879 | IC50 | 5.0 | 5.0 | 10060.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.87 | 4.87 | 13370.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 4.87 | 4.87 | 13450.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 4.77 | 4.77 | 16870.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 6350.0 | nM | 5.2 | Antitumor activity against human HT-29 cells assessed as inhibition of cell prol... | 35777102 |
| Cytochrome c oxidase subunit 2 | IC50 | = | 7370.0 | nM | 5.13 | Inhibition of COX-2 (unknown origin) | 35777102 |
| RKO | IC50 | = | 10060.0 | nM | 5.0 | Antitumor activity against human RKO cells assessed as inhibition of cell prolif... | 35777102 |
| LoVo | IC50 | = | 13450.0 | nM | 4.87 | Antitumor activity against human LoVo cells assessed as inhibition of cell proli... | 35777102 |
| HCT-116 | IC50 | = | 13370.0 | nM | 4.87 | Antitumor activity against human HCT-116 cells assessed as inhibition of cell pr... | 35777102 |
| SW480 | IC50 | = | 16870.0 | nM | 4.77 | Antitumor activity against human SW480 cells assessed as inhibition of cell prol... | 35777102 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35777102 | 10.1016/j.ejmech.2022.114560 | Cytochrome c oxidase subunit 2 | 3 |
| 35777102 | 10.1016/j.ejmech.2022.114560 | DNA topoisomerase 1 | 1 |
| 35777102 | 10.1016/j.ejmech.2022.114560 | HT-29 | 1 |
| 35777102 | 10.1016/j.ejmech.2022.114560 | RKO | 1 |
| 35777102 | 10.1016/j.ejmech.2022.114560 | LoVo | 1 |
| 35777102 | 10.1016/j.ejmech.2022.114560 | HCT-116 | 1 |
| 35777102 | 10.1016/j.ejmech.2022.114560 | SW480 | 1 |
Data from ChEMBL 36 via Core Engine