Compound Detail
CHEMBL1929082
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL1929082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJGUEPAOICKWHW-FIFLTTCUSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
372.4
MW (Da)
3.68
ALogP
6
HBA
2
HBD
100.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.54
IC50 2 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DU-145 CHEMBL613508 | EC50 | 5.54 | 5.54 | 2850.0 | 1 |
| KB CHEMBL398 | EC50 | 5.53 | 5.53 | 2930.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL3464 | IC50 | 5.06 | 5.06 | 8650.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.96 | 4.96 | 11040.0 | 1 |
| A549 CHEMBL392 | EC50 | 4.87 | 4.87 | 13660.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.12 | 4.12 | 76800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DU-145 | EC50 | = | 2850.0 | nM | 5.54 | Cytotoxicity against human DU145 cells after 3 days by SRB assay | 22115618 |
| KB | EC50 | = | 2930.0 | nM | 5.53 | Cytotoxicity against human KB cells after 3 days by SRB assay | 22115618 |
| Nitric oxide synthase, inducible | IC50 | = | 8650.0 | nM | 5.06 | Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse BV2 ... | 22115618 |
| NON-PROTEIN TARGET | EC50 | = | 11040.0 | nM | 4.96 | Cytotoxicity against human KBVIN cells after 3 days by SRB assay | 22115618 |
| A549 | EC50 | = | 13660.0 | nM | 4.87 | Cytotoxicity against human A549 cells after 3 days by SRB assay | 22115618 |
| Unchecked | IC50 | = | 76800.0 | nM | 4.12 | 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