Compound Detail
CHEMBL5092199
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Basic Information
| ChEMBL ID | CHEMBL5092199 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWUXWNDVKZWHPM-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
380.8
MW (Da)
5.37
ALogP
4
HBA
2
HBD
59.6
PSA (Ų)
0.64
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-87 MG CHEMBL614247 | IC50 | 5.19 | 5.19 | 6460.0 | 1 |
| U-251 CHEMBL615022 | IC50 | 5.0 | 5.0 | 9910.0 | 1 |
| C6 CHEMBL614657 | IC50 | 4.77 | 4.77 | 16890.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.35 | 4.35 | 45010.0 | 1 |
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 4.32 | 4.32 | 47560.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 46160.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 49160.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 23291.23 | nM | Rattus norvegicus |
| T1/2 | 8.36 | hr | Rattus norvegicus |
| Tmax | 3.33 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-87 MG | IC50 | = | 6460.0 | nM | 5.19 | Antiproliferative activity against human U-87 MG cells assessed as inhibition of... | 34537445 |
| U-251 | IC50 | = | 9910.0 | nM | 5.0 | Antiproliferative activity against human U-251 cells assessed as inhibition of c... | 34537445 |
| C6 | IC50 | = | 16890.0 | nM | 4.77 | Antiproliferative activity against rat C6 cells assessed as inhibition of cell g... | 34537445 |
| Prostaglandin G/H synthase 2 | IC50 | = | 45010.0 | nM | 4.35 | Inhibition of human recombinant COX-2 using arachidonic acid as substrate preinc... | 34537445 |
| DNA topoisomerase 1 | IC50 | = | 47560.0 | nM | 4.32 | Inhibition of human topoisomerase I using DNA pBR322 as substrate assessed as DN... | 34537445 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34537445 | 10.1016/j.ejmech.2021.113817 | U-87 MG | 13 |
| 34537445 | 10.1016/j.ejmech.2021.113817 | U-251 | 13 |
| 34537445 | 10.1016/j.ejmech.2021.113817 | ADMET | 13 |
| 34537445 | 10.1016/j.ejmech.2021.113817 | C6 | 4 |
| 34537445 | 10.1016/j.ejmech.2021.113817 | Prostaglandin G/H synthase 2 | 3 |
| 34537445 | 10.1016/j.ejmech.2021.113817 | DNA topoisomerase 1 | 2 |
| 34537445 | 10.1016/j.ejmech.2021.113817 | DNA topoisomerase 2-alpha | 1 |
Data from ChEMBL 36 via Core Engine