Compound Detail
CHEMBL3127995
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Basic Information
| ChEMBL ID | CHEMBL3127995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDZDNJTZDIUCSG-FIFLTTCUSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
326.4
MW (Da)
4.32
ALogP
5
HBA
0
HBD
52.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DU-145 CHEMBL613508 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| HeLa CHEMBL399 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
| A549 CHEMBL392 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DU-145 | IC50 | = | 35.0 | nM | 7.46 | Cytotoxicity against human DU145 cells after 5 days by trypan blue exclusion ass... | 24531225 |
| HeLa | IC50 | = | 62.0 | nM | 7.21 | Cytotoxicity against human HeLa cells after 5 days by trypan blue exclusion assa... | 24531225 |
| PC-3 | IC50 | = | 63.0 | nM | 7.2 | Cytotoxicity against human PC3 cells after 5 days by trypan blue exclusion assay | 24531225 |
| A549 | IC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against human A549 cells after 5 days by trypan blue exclusion assa... | 24531225 |
| MDA-MB-231 | IC50 | = | 130.0 | nM | 6.89 | Cytotoxicity against human MDA-MB-231 cells after 5 days by trypan blue exclusio... | 24531225 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24531225 | 10.1016/j.ejmech.2014.01.041 | ADMET | 1 |
| 24531225 | 10.1016/j.ejmech.2014.01.041 | A549 | 1 |
| 24531225 | 10.1016/j.ejmech.2014.01.041 | HeLa | 1 |
| 24531225 | 10.1016/j.ejmech.2014.01.041 | MDA-MB-231 | 1 |
| 24531225 | 10.1016/j.ejmech.2014.01.041 | PC-3 | 1 |
| 24531225 | 10.1016/j.ejmech.2014.01.041 | DU-145 | 1 |
Data from ChEMBL 36 via Core Engine