Compound Detail
CHEMBL4071529
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Basic Information
| ChEMBL ID | CHEMBL4071529 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKRBPPDJPDGGCD-DUXKGJEZSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
329.5
MW (Da)
4.58
ALogP
3
HBA
1
HBD
52.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-OV-3 CHEMBL614925 | IC50 | 5.21 | 4.815 | 6100.0 | 2 |
| PC-3 CHEMBL390 | IC50 | 4.67 | 4.63 | 21130.0 | 2 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.62 | 4.62 | 24100.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.51 | 4.51 | 31100.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.45 | 4.45 | 35710.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-OV-3 | IC50 | = | 6100.0 | nM | 5.21 | Cytotoxicity against human SKOV3 cells assessed as reduction in cell viability a... | 28759877 |
| PC-3 | IC50 | = | 21130.0 | nM | 4.67 | Cytotoxic activity against human PC3 cells assessed as reduction in cell viabili... | 28011223 |
| MDA-MB-231 | IC50 | = | 24100.0 | nM | 4.62 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 28759877 |
| PC-3 | IC50 | = | 25400.0 | nM | 4.59 | Cytotoxicity against human PC3 cells assessed as reduction in cell viability aft... | 28759877 |
| MCF7 | IC50 | = | 31100.0 | nM | 4.51 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... | 28759877 |
| A549 | IC50 | = | 35710.0 | nM | 4.45 | Cytotoxic activity against human A549 cells assessed as reduction in cell viabil... | 28011223 |
| SK-OV-3 | IC50 | = | 37840.0 | nM | 4.42 | Cytotoxic activity against human SKOV3 cells assessed as reduction in cell viabi... | 28011223 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28011223 | 10.1016/j.bmcl.2016.12.032 | SK-OV-3 | 1 |
| 28011223 | 10.1016/j.bmcl.2016.12.032 | PC-3 | 1 |
| 28011223 | 10.1016/j.bmcl.2016.12.032 | A549 | 1 |
| 28759877 | 10.1016/j.ejmech.2017.07.049 | MDA-MB-231 | 1 |
| 28759877 | 10.1016/j.ejmech.2017.07.049 | PC-3 | 1 |
| 28759877 | 10.1016/j.ejmech.2017.07.049 | SK-OV-3 | 1 |
| 28759877 | 10.1016/j.ejmech.2017.07.049 | MCF7 | 1 |
| 29153424 | 10.1016/j.bmcl.2017.11.014 | Staphylococcus aureus | 1 |
| 29153424 | 10.1016/j.bmcl.2017.11.014 | Bacillus subtilis | 1 |
| 29153424 | 10.1016/j.bmcl.2017.11.014 | Escherichia coli | 1 |
| 29153424 | 10.1016/j.bmcl.2017.11.014 | Pseudomonas fluorescens | 1 |
Data from ChEMBL 36 via Core Engine