Compound Detail
CHEMBL203514
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Basic Information
| ChEMBL ID | CHEMBL203514 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYKQRUQOEWTZTK-UHFFFAOYSA-N |
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
285.3
MW (Da)
3.96
ALogP
3
HBA
2
HBD
72.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| BNL CHEMBL612576 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| PT-45 CHEMBL612586 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| 4T1 CHEMBL612589 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| NCI-H295R CHEMBL612593 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| ARO CHEMBL612590 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
| OVCAR-3 CHEMBL614213 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human HepG2 cells by MTT assay | 16539377 |
| HeLa | IC50 | = | 15000.0 | nM | 4.82 | Cytotoxicity against human HeLa cells by MTT assay | 16539377 |
| A549 | IC50 | = | 15000.0 | nM | 4.82 | Cytotoxicity against human A549 cells by MTT assay | 16539377 |
| BNL | IC50 | = | 15000.0 | nM | 4.82 | Cytotoxicity against mouse BNL cells by MTT assay | 16539377 |
| PT-45 | IC50 | = | 20000.0 | nM | 4.7 | Cytotoxicity against human PT45 cells by MTT assay | 16539377 |
| 4T1 | IC50 | = | 25000.0 | nM | 4.6 | Cytotoxicity against mouse 4T1 cells by MTT assay | 16539377 |
| NCI-H295R | IC50 | = | 30000.0 | nM | 4.52 | Cytotoxicity against human H295R cells by MTT assay | 16539377 |
| ARO | IC50 | = | 40000.0 | nM | 4.4 | Cytotoxicity against human Aro cells by MTT assay | 16539377 |
| OVCAR-3 | IC50 | = | 50000.0 | nM | 4.3 | Cytotoxicity against human Ovcar3 cells by MTT assay | 16539377 |
| MCF7 | IC50 | = | 50000.0 | nM | 4.3 | Cytotoxicity against human MCF7 cells by MTT assay | 16539377 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16539377 | 10.1021/jm0510676 | HepG2 | 2 |
| 16539377 | 10.1021/jm0510676 | OVCAR-3 | 2 |
| 16539377 | 10.1021/jm0510676 | HeLa | 1 |
| 16539377 | 10.1021/jm0510676 | NCI-H295R | 1 |
| 16539377 | 10.1021/jm0510676 | MCF7 | 1 |
| 16539377 | 10.1021/jm0510676 | ARO | 1 |
| 16539377 | 10.1021/jm0510676 | A549 | 1 |
| 16539377 | 10.1021/jm0510676 | HT-29 | 1 |
| 16539377 | 10.1021/jm0510676 | PT-45 | 1 |
| 16539377 | 10.1021/jm0510676 | 4T1 | 1 |
| 16539377 | 10.1021/jm0510676 | BNL | 1 |
Data from ChEMBL 36 via Core Engine