Compound Detail
CHEMBL3617860
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Basic Information
| ChEMBL ID | CHEMBL3617860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DODWVTHBBCPNEQ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
500.4
MW (Da)
4.75
ALogP
6
HBA
2
HBD
87.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 8.67 | 8.67 | 2.1 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.54 | 7.54 | 28.5 | 1 |
| HeLa CHEMBL399 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.09 | 6.09 | 810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 2.13 | nM | 8.67 | Cytotoxicity against human MDA-MB-231 cells assessed as cell viability after 5 d... | 26291039 |
| MCF7 | IC50 | = | 28.5 | nM | 7.54 | Cytotoxicity against human MCF7 cells assessed as cell viability after 5 days by... | 26291039 |
| HeLa | IC50 | = | 210.0 | nM | 6.68 | Cytotoxicity against human HeLa cells assessed as cell viability after 5 days by... | 26291039 |
| A549 | IC50 | = | 810.0 | nM | 6.09 | Cytotoxicity against human A549 cells assessed as cell viability after 5 days by... | 26291039 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26291039 | 10.1016/j.ejmech.2015.08.006 | MCF10 | 1 |
| 26291039 | 10.1016/j.ejmech.2015.08.006 | A549 | 1 |
| 26291039 | 10.1016/j.ejmech.2015.08.006 | MCF7 | 1 |
| 26291039 | 10.1016/j.ejmech.2015.08.006 | HeLa | 1 |
| 26291039 | 10.1016/j.ejmech.2015.08.006 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine