Compound Detail
CHEMBL1928923
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Basic Information
| ChEMBL ID | CHEMBL1928923 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUUHRTRXDUHIDR-WGDLNXRISA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
430.5
MW (Da)
4.91
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.73
IC50 2 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DU-145 CHEMBL613508 | EC50 | 5.73 | 5.73 | 1860.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.68 | 5.68 | 2070.0 | 1 |
| KB CHEMBL398 | EC50 | 5.54 | 5.54 | 2880.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL3464 | IC50 | 5.09 | 5.09 | 8090.0 | 1 |
| A549 CHEMBL392 | EC50 | 5.06 | 5.06 | 8760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DU-145 | EC50 | = | 1860.0 | nM | 5.73 | Cytotoxicity against human DU145 cells after 3 days by SRB assay | 22115618 |
| NON-PROTEIN TARGET | EC50 | = | 2070.0 | nM | 5.68 | Cytotoxicity against human KBVIN cells after 3 days by SRB assay | 22115618 |
| KB | EC50 | = | 2880.0 | nM | 5.54 | Cytotoxicity against human KB cells after 3 days by SRB assay | 22115618 |
| Nitric oxide synthase, inducible | IC50 | = | 8090.0 | nM | 5.09 | Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse BV2 ... | 22115618 |
| A549 | EC50 | = | 8760.0 | nM | 5.06 | Cytotoxicity against human A549 cells after 3 days by SRB assay | 22115618 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-012-0137-4 | Rhizopus arrhizus | 2 |
| - | 10.1007/s00044-012-0137-4 | Aspergillus niger | 2 |
| - | 10.1007/s00044-012-0137-4 | Candida albicans | 2 |
| - | 10.1007/s00044-012-0137-4 | Pseudomonas aeruginosa | 2 |
| - | 10.1007/s00044-012-0137-4 | Escherichia coli | 2 |
| - | 10.1007/s00044-012-0137-4 | Staphylococcus aureus | 2 |
| 22115618 | 10.1016/j.ejmech.2011.10.026 | A549 | 1 |
| 22115618 | 10.1016/j.ejmech.2011.10.026 | DU-145 | 1 |
| 22115618 | 10.1016/j.ejmech.2011.10.026 | KB | 1 |
| 22115618 | 10.1016/j.ejmech.2011.10.026 | NON-PROTEIN TARGET | 1 |
| 22115618 | 10.1016/j.ejmech.2011.10.026 | Nitric oxide synthase, inducible | 1 |
| 22115618 | 10.1016/j.ejmech.2011.10.026 | Unchecked | 1 |
| 22115618 | 10.1016/j.ejmech.2011.10.026 | Radical scavenging activity | 1 |
Data from ChEMBL 36 via Core Engine