Compound Detail
CHEMBL1682916
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Basic Information
| ChEMBL ID | CHEMBL1682916 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVQHFEFCMIBJJF-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
272.3
MW (Da)
3.95
ALogP
2
HBA
1
HBD
45.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.18
EC50 1 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.57 | 5.57 | 2670.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.18 | 4.18 | 66100.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.13 | 4.13 | 74300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 2670.0 | nM | 5.57 | Antiinflammatory activity against mouse RAW246.7 cells assessed as inhibition of... | 21316977 |
| MDA-MB-231 | IC50 | = | 66100.0 | nM | 4.18 | Cytotoxicity against human MDA-MB-231 cells assessed as cell inhibition measured... | 36774698 |
| A549 | IC50 | = | 74300.0 | nM | 4.13 | Cytotoxicity against human A549 cells assessed as cell inhibition measured after... | 36774698 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21316977 | 10.1016/j.bmc.2011.01.034 | NON-PROTEIN TARGET | 5 |
| 21316977 | 10.1016/j.bmc.2011.01.034 | RAW264.7 | 3 |
| 27923619 | 10.1016/j.bmcl.2016.11.067 | No relevant target | 3 |
| 27923619 | 10.1016/j.bmcl.2016.11.067 | Cholinesterase | 2 |
| 27923619 | 10.1016/j.bmcl.2016.11.067 | Amyloid-beta precursor protein | 1 |
| 36774698 | 10.1016/j.ejmech.2023.115193 | A549 | 1 |
| 36774698 | 10.1016/j.ejmech.2023.115193 | LS180 | 1 |
| 36774698 | 10.1016/j.ejmech.2023.115193 | HepG2 | 1 |
| 36774698 | 10.1016/j.ejmech.2023.115193 | SGC-7901 | 1 |
| 36774698 | 10.1016/j.ejmech.2023.115193 | MDA-MB-231 | 1 |
| 27923619 | 10.1016/j.bmcl.2016.11.067 | Acetylcholinesterase | 1 |
| 26560048 | 10.1016/j.ejmech.2015.10.049 | ADMET | 1 |
| 26560048 | 10.1016/j.ejmech.2015.10.049 | Unchecked | 1 |
| 21316977 | 10.1016/j.bmc.2011.01.034 | DU-145 | 1 |
| 21316977 | 10.1016/j.bmc.2011.01.034 | A549 | 1 |
| 21316977 | 10.1016/j.bmc.2011.01.034 | KB | 1 |
| 21316977 | 10.1016/j.bmc.2011.01.034 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine