Compound Detail
CHEMBL81679
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Basic Information
| ChEMBL ID | CHEMBL81679 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUPFSRUOCULQSY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
159.1
MW (Da)
1.02
ALogP
3
HBA
0
HBD
47.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | EC50 | 6.43 | 6.43 | 374.0 | 1 |
| P388 CHEMBL389 | EC50 | 5.05 | 5.05 | 9000.0 | 1 |
| HeLa CHEMBL399 | EC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | EC50 | = | 374.0 | nM | 6.43 | Inhibitory activity on acetylcholine-induced vasorelaxation of phenylephrine-pre... | 10498190 |
| P388 | EC50 | = | 9000.0 | nM | 5.05 | Cytotoxicity against mouse P388 cells by MTT assay | 17098429 |
| HeLa | EC50 | = | 12000.0 | nM | 4.92 | Cytotoxicity against human HeLa cells by MTT assay | 17098429 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10498190 | 10.1016/s0960-894x(99)00411-4 | Rattus norvegicus | 2 |
| 27663546 | 10.1016/j.bmc.2016.09.028 | Matrix protein P17 | 2 |
| 27663546 | 10.1016/j.bmc.2016.09.028 | Unchecked | 2 |
| 17098429 | 10.1016/j.bmcl.2006.09.090 | HeLa | 1 |
| 17098429 | 10.1016/j.bmcl.2006.09.090 | P388 | 1 |
| 17098429 | 10.1016/j.bmcl.2006.09.090 | ADMET | 1 |
| 27663546 | 10.1016/j.bmc.2016.09.028 | No relevant target | 1 |
| 27663546 | 10.1016/j.bmc.2016.09.028 | Human immunodeficiency virus type 1 Gag protein | 1 |
| 27663546 | 10.1016/j.bmc.2016.09.028 | HEK-293T | 1 |
| 27663546 | 10.1016/j.bmc.2016.09.028 | MT4 | 1 |
| 27663546 | 10.1016/j.bmc.2016.09.028 | CEM-SS | 1 |
| 27663546 | 10.1016/j.bmc.2016.09.028 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine