Compound Detail
CHEMBL1241236
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Basic Information
| ChEMBL ID | CHEMBL1241236 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEHWRYMXUXGINA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
259.3
MW (Da)
3.08
ALogP
5
HBA
3
HBD
73.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aorta CHEMBL613606 | IC50 | 4.92 | 4.92 | 12022.6 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.71 | 4.71 | 19400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aorta | IC50 | = | 12022.64 | nM | 4.92 | Vasorelaxant activity in Wistar rat aortic rings assessed as reduction in KCL-in... | 20728369 |
| MDA-MB-231 | IC50 | = | 19400.0 | nM | 4.71 | Antitumor activity against human MDA-MB-231 cells after 6 days by SRB assay | 20728369 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20728369 | 10.1016/j.bmc.2010.07.059 | Aorta | 3 |
| 20728369 | 10.1016/j.bmc.2010.07.059 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine