Compound Detail
CHEMBL2041922
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Basic Information
| ChEMBL ID | CHEMBL2041922 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNEBPFDRRYRDSQ-UHFFFAOYSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
212.2
MW (Da)
3.17
ALogP
1
HBA
2
HBD
40.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 4.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.48 | 4.3833 | 33000.0 | 3 |
| A549 CHEMBL392 | IC50 | 4.26 | 4.26 | 55000.0 | 1 |
| B16-F10 CHEMBL612656 | IC50 | 4.21 | 4.21 | 61000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.08 | 4.08 | 84000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LoVo | IC50 | = | 26000.0 | nM | 4.58 | Cytotoxicity against human LoVo cells after 72 hrs by MTT assay | 22809559 |
| PC-3 | IC50 | = | 26000.0 | nM | 4.58 | Cytotoxicity against human PC3 cells after 72 hrs by MTT assay | 22809559 |
| NON-PROTEIN TARGET | IC50 | = | 33000.0 | nM | 4.48 | Cytotoxicity against human OE21 cells after 72 hrs by MTT assay | 22809559 |
| NON-PROTEIN TARGET | IC50 | = | 43000.0 | nM | 4.37 | Cytotoxicity against p53-mutant human U373 cells after 72 hrs by MTT assay | 22809559 |
| NON-PROTEIN TARGET | IC50 | = | 50000.0 | nM | 4.3 | Cytotoxicity against human Hs683 cells after 72 hrs by MTT assay | 22809559 |
| A549 | IC50 | = | 55000.0 | nM | 4.26 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 22809559 |
| B16-F10 | IC50 | = | 61000.0 | nM | 4.21 | Cytotoxicity against mouse B16F10 cells after 72 hrs by MTT assay | 22809559 |
| MCF7 | IC50 | = | 84000.0 | nM | 4.08 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 22809559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22809559 | 10.1016/j.ejmech.2012.06.012 | NON-PROTEIN TARGET | 3 |
| 22809559 | 10.1016/j.ejmech.2012.06.012 | A549 | 1 |
| 22809559 | 10.1016/j.ejmech.2012.06.012 | LoVo | 1 |
| 22809559 | 10.1016/j.ejmech.2012.06.012 | MCF7 | 1 |
| 22809559 | 10.1016/j.ejmech.2012.06.012 | PC-3 | 1 |
| 22809559 | 10.1016/j.ejmech.2012.06.012 | B16-F10 | 1 |
| 22809559 | 10.1016/j.ejmech.2012.06.012 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine