Compound Detail
CHEMBL1929083
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Basic Information
| ChEMBL ID | CHEMBL1929083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIUYNQHRXWNBJP-DUXPYHPUSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
326.3
MW (Da)
2.93
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 4.79
IC50 2 meas. best 4.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DU-145 CHEMBL613508 | EC50 | 4.79 | 4.79 | 16320.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.76 | 4.76 | 17210.0 | 1 |
| KB CHEMBL398 | EC50 | 4.76 | 4.76 | 17180.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL3464 | IC50 | 4.75 | 4.75 | 17740.0 | 1 |
| A549 CHEMBL392 | EC50 | 4.71 | 4.71 | 19380.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.14 | 4.14 | 72050.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DU-145 | EC50 | = | 16320.0 | nM | 4.79 | Cytotoxicity against human DU145 cells after 3 days by SRB assay | 22115618 |
| KB | EC50 | = | 17180.0 | nM | 4.76 | Cytotoxicity against human KB cells after 3 days by SRB assay | 22115618 |
| NON-PROTEIN TARGET | EC50 | = | 17210.0 | nM | 4.76 | Cytotoxicity against human KBVIN cells after 3 days by SRB assay | 22115618 |
| Nitric oxide synthase, inducible | IC50 | = | 17740.0 | nM | 4.75 | Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse BV2 ... | 22115618 |
| A549 | EC50 | = | 19380.0 | nM | 4.71 | Cytotoxicity against human A549 cells after 3 days by SRB assay | 22115618 |
| Unchecked | IC50 | = | 72050.0 | nM | 4.14 | Inhibition of NOX-dependent ROS production in mouse BV2 cells by chemiluminescen... | 22115618 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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