Compound Detail
CHEMBL3297996
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Basic Information
| ChEMBL ID | CHEMBL3297996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNAIOFKNVJDACW-XYGWBWBKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
5.03
ALogP
7
HBA
0
HBD
75.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 44000.0 | nM | 4.36 | Antiproliferative activity against human MDA-MB-231 cells after 24 hrs by MTT as... | 24880230 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24880230 | 10.1016/j.ejmech.2014.05.042 | MCF7 | 1 |
| 24880230 | 10.1016/j.ejmech.2014.05.042 | MDA-MB-231 | 1 |
| 24880230 | 10.1016/j.ejmech.2014.05.042 | PC-3 | 1 |
| 24880230 | 10.1016/j.ejmech.2014.05.042 | HCT-116 | 1 |
| 24880230 | 10.1016/j.ejmech.2014.05.042 | U-937 | 1 |
| 24880230 | 10.1016/j.ejmech.2014.05.042 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine