Compound Detail
CHEMBL4648028
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Basic Information
| ChEMBL ID | CHEMBL4648028 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFWSJTMOYUOUCY-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
313.3
MW (Da)
3.11
ALogP
2
HBA
5
HBD
83.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| UMUC3 CHEMBL612799 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| T-24 CHEMBL614774 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 1800.0 | nM | 5.75 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 31864776 |
| A2780 | IC50 | = | 2500.0 | nM | 5.6 | Antiproliferative activity against human A2780 cells assessed as reduction in ce... | 31864776 |
| UMUC3 | IC50 | = | 3300.0 | nM | 5.48 | Antiproliferative activity against human UM-UC-3 cells assessed as reduction in ... | 31864776 |
| T-24 | IC50 | = | 3700.0 | nM | 5.43 | Antiproliferative activity against human T24 cells assessed as reduction in cell... | 31864776 |
| HCT-116 | IC50 | = | 3800.0 | nM | 5.42 | Antiproliferative activity against human HCT116 cells assessed as reduction in c... | 31864776 |
| HUVEC | IC50 | = | 7300.0 | nM | 5.14 | Cytotoxicity against human HUVEC cells assessed as reduction in cell viability i... | 31864776 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31864776 | 10.1016/j.bmc.2019.115258 | UMUC3 | 3 |
| 31864776 | 10.1016/j.bmc.2019.115258 | T-24 | 3 |
| 31864776 | 10.1016/j.bmc.2019.115258 | A549 | 3 |
| 31864776 | 10.1016/j.bmc.2019.115258 | A2780 | 2 |
| 31864776 | 10.1016/j.bmc.2019.115258 | HCT-116 | 2 |
| 31864776 | 10.1016/j.bmc.2019.115258 | HUVEC | 1 |
Data from ChEMBL 36 via Core Engine