Compound Detail
CHEMBL5189018
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Basic Information
| ChEMBL ID | CHEMBL5189018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBNHQJVJLARADC-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
8
PK Parameters
10
Publications
0
Known Names
Molecular Properties
420.9
MW (Da)
5.05
ALogP
4
HBA
3
HBD
56.4
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 5.83 | 5.83 | 1480.0 | 1 |
| RKO CHEMBL614879 | IC50 | 5.69 | 5.69 | 2060.0 | 1 |
| Cytochrome c oxidase subunit 2 CHEMBL6174 | IC50 | 5.64 | 5.64 | 2310.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 5.31 | 5.31 | 4890.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 5.13 | 5.13 | 7360.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.08 | 5.08 | 8420.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 24810.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5410.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 3801.02 | nM | Rattus norvegicus |
| Cmax | 4751.27 | nM | Rattus norvegicus |
| T1/2 | 8.87 | hr | Rattus norvegicus |
| T1/2 | 4.27 | hr | Rattus norvegicus |
| Tmax | 0.28 | hr | Rattus norvegicus |
| Tmax | 3.67 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 1480.0 | nM | 5.83 | Antitumor activity against human HT-29 cells assessed as inhibition of cell prol... | 35777102 |
| RKO | IC50 | = | 2060.0 | nM | 5.69 | Antitumor activity against human RKO cells assessed as inhibition of cell prolif... | 35777102 |
| Cytochrome c oxidase subunit 2 | IC50 | = | 2310.0 | nM | 5.64 | Inhibition of COX-2 (unknown origin) | 35777102 |
| LoVo | IC50 | = | 4890.0 | nM | 5.31 | Antitumor activity against human LoVo cells assessed as inhibition of cell proli... | 35777102 |
| SW480 | IC50 | = | 7360.0 | nM | 5.13 | Antitumor activity against human SW480 cells assessed as inhibition of cell prol... | 35777102 |
| HCT-116 | IC50 | = | 8420.0 | nM | 5.08 | Antitumor activity against human HCT-116 cells assessed as inhibition of cell pr... | 35777102 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35777102 | 10.1016/j.ejmech.2022.114560 | HT-29 | 32 |
| 35777102 | 10.1016/j.ejmech.2022.114560 | RKO | 24 |
| 35777102 | 10.1016/j.ejmech.2022.114560 | ADMET | 8 |
| 35777102 | 10.1016/j.ejmech.2022.114560 | Unchecked | 4 |
| 35777102 | 10.1016/j.ejmech.2022.114560 | DNA topoisomerase 1 | 3 |
| 35777102 | 10.1016/j.ejmech.2022.114560 | Cytochrome c oxidase subunit 2 | 3 |
| 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 |
| 35777102 | 10.1016/j.ejmech.2022.114560 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine