Compound Detail
CHEMBL4086160
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Basic Information
| ChEMBL ID | CHEMBL4086160 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCADDOBGWRDCPJ-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
442.3
MW (Da)
4.31
ALogP
2
HBA
2
HBD
72.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 6.3 | 6.3 | 500.0 | 2 |
| HT-29 CHEMBL384 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| 16HBE14o- CHEMBL4296395 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 500.0 | nM | 6.3 | Cytotoxicity against human K562 cells after 24 hrs by MTT assay | 28365319 |
| K562 | IC50 | = | 500.0 | nM | 6.3 | Cytotoxicity against human K562 cells after 48 hrs by MTT assay | 28365319 |
| MDA-MB-231 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human MDA-MB-231 cells after 24 hrs by MTT assay | 28365319 |
| HT-29 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human HT-29 cells after 24 hrs by MTT assay | 28365319 |
| 16HBE14o- | IC50 | = | 30000.0 | nM | 4.52 | Cytotoxicity against human 16HBE cells after 24 hrs by MTT assay | 28365319 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28365319 | 10.1016/j.ejmech.2017.03.051 | K562 | 30 |
| 28365319 | 10.1016/j.ejmech.2017.03.051 | Serine-protein kinase ATM | 10 |
| 28365319 | 10.1016/j.ejmech.2017.03.051 | c-Jun N-terminal kinase, JNK | 4 |
| 28365319 | 10.1016/j.ejmech.2017.03.051 | Unchecked | 3 |
| 28365319 | 10.1016/j.ejmech.2017.03.051 | 16HBE14o- | 1 |
| 28365319 | 10.1016/j.ejmech.2017.03.051 | MDA-MB-231 | 1 |
| 28365319 | 10.1016/j.ejmech.2017.03.051 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine