Compound Detail
CHEMBL4073113
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Basic Information
| ChEMBL ID | CHEMBL4073113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNLAWDCCLSBZBG-MKICQXMISA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
307.8
MW (Da)
5.12
ALogP
1
HBA
1
HBD
32.9
PSA (Ų)
0.67
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 4.6 | 4.6 | 25160.0 | 1 |
| BT-549 CHEMBL614072 | IC50 | 4.52 | 4.52 | 30120.0 | 1 |
| 4T1 CHEMBL612589 | IC50 | 4.39 | 4.39 | 40240.0 | 1 |
| HGC-27 CHEMBL1075463 | IC50 | 4.3 | 4.3 | 50010.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.3 | 4.3 | 50240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 25160.0 | nM | 4.6 | Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay | 28038323 |
| BT-549 | IC50 | = | 30120.0 | nM | 4.52 | Antiproliferative activity against human BT549 cells after 48 hrs by MTT assay | 28038323 |
| 4T1 | IC50 | = | 40240.0 | nM | 4.39 | Antiproliferative activity against mouse 4T1 cells after 48 hrs by MTT assay | 28038323 |
| MDA-MB-231 | IC50 | = | 50240.0 | nM | 4.3 | Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as... | 28038323 |
| HGC-27 | IC50 | = | 50010.0 | nM | 4.3 | Antiproliferative activity against human HGC27 cells after 48 hrs by MTT assay | 28038323 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28038323 | 10.1016/j.ejmech.2016.12.043 | A549 | 1 |
| 28038323 | 10.1016/j.ejmech.2016.12.043 | MDA-MB-231 | 1 |
| 28038323 | 10.1016/j.ejmech.2016.12.043 | BT-549 | 1 |
| 28038323 | 10.1016/j.ejmech.2016.12.043 | 4T1 | 1 |
| 28038323 | 10.1016/j.ejmech.2016.12.043 | PC-3 | 1 |
| 28038323 | 10.1016/j.ejmech.2016.12.043 | DU-145 | 1 |
| 28038323 | 10.1016/j.ejmech.2016.12.043 | HGC-27 | 1 |
| 28038323 | 10.1016/j.ejmech.2016.12.043 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine