Compound Detail
CHEMBL413297
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Basic Information
| ChEMBL ID | CHEMBL413297 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSRJSISNDPOJOP-CZUORRHYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
270.3
MW (Da)
3.01
ALogP
4
HBA
1
HBD
47.9
PSA (Ų)
0.86
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.95 | 4.6933 | 11300.0 | 3 |
| HeLa CHEMBL399 | IC50 | 4.63 | 4.63 | 23400.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 4.55 | 4.55 | 28400.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.4 | 4.4 | 39500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 11300.0 | nM | 4.95 | Cytotoxicity against mouse colon 26-L5 cells after 72 hrs by MTT assay | 18440233 |
| NON-PROTEIN TARGET | IC50 | = | 17200.0 | nM | 4.76 | Cytotoxicity against mouse LLC cells after 72 hrs by MTT assay | 18440233 |
| HeLa | IC50 | = | 23400.0 | nM | 4.63 | Cytotoxicity against human HeLa cells after 72 hrs by MTT assay | 18440233 |
| HT-1080 | IC50 | = | 28400.0 | nM | 4.55 | Cytotoxicity against human HT1080 cells after 72 hrs by MTT assay | 18440233 |
| A549 | IC50 | = | 39500.0 | nM | 4.4 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 18440233 |
| NON-PROTEIN TARGET | IC50 | = | 42400.0 | nM | 4.37 | Cytotoxicity against mouse B16-BL6 cells after 72 hrs by MTT assay | 18440233 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27584977 | 10.1021/acs.jnatprod.6b00444 | NON-PROTEIN TARGET | 6 |
| 18440233 | 10.1016/j.bmc.2008.04.016 | NON-PROTEIN TARGET | 3 |
| 16499327 | 10.1021/np058057s | Quinolone resistance protein NorA | 3 |
| 17950610 | 10.1016/j.bmc.2007.10.004 | PANC-1 | 1 |
| 11720542 | 10.1021/np0103158 | KB | 1 |
| 18440233 | 10.1016/j.bmc.2008.04.016 | A549 | 1 |
| 18440233 | 10.1016/j.bmc.2008.04.016 | HeLa | 1 |
| 18440233 | 10.1016/j.bmc.2008.04.016 | HT-1080 | 1 |
| 16499327 | 10.1021/np058057s | Staphylococcus aureus | 1 |
| 16499327 | 10.1021/np058057s | Escherichia coli | 1 |
| 16499327 | 10.1021/np058057s | Pseudomonas aeruginosa | 1 |
| 16499327 | 10.1021/np058057s | Saccharomyces cerevisiae | 1 |
| 16499327 | 10.1021/np058057s | Candida albicans | 1 |
| 16499327 | 10.1021/np058057s | Enterococcus faecalis | 1 |
| 16499327 | 10.1021/np058057s | Unchecked | 1 |
| 28189086 | 10.1016/j.ejmech.2017.01.023 | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine