Compound Detail
CHEMBL3581069
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Basic Information
| ChEMBL ID | CHEMBL3581069 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZMVXCSKRYOMID-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
336.4
MW (Da)
4.81
ALogP
4
HBA
0
HBD
48.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 4.48 | 4.48 | 33300.0 | 1 |
| BV-2 CHEMBL614781 | IC50 | 4.34 | 4.34 | 45200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 33300.0 | nM | 4.48 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 28665590 |
| BV-2 | IC50 | = | 45200.0 | nM | 4.34 | Antiinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-induc... | 29482940 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29482940 | 10.1016/j.bmcl.2018.02.026 | BV-2 | 2 |
| 25466192 | 10.1016/j.bmcl.2014.11.015 | BV-2 | 1 |
| 25466192 | 10.1016/j.bmcl.2014.11.015 | ADMET | 1 |
| 28665590 | 10.1021/acs.jnatprod.7b00255 | Unchecked | 1 |
| 28665590 | 10.1021/acs.jnatprod.7b00255 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine