Compound Detail
CHEMBL3355651
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Basic Information
| ChEMBL ID | CHEMBL3355651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHLSUHWCECGWQN-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
266.3
MW (Da)
2.42
ALogP
3
HBA
1
HBD
54.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.62 | 5.2233 | 2400.0 | 3 |
| A-431 CHEMBL614069 | IC50 | 5.07 | 5.07 | 8450.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.85 | 4.85 | 14100.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 4.81 | 4.81 | 15500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 2400.0 | nM | 5.62 | Cytotoxicity against human SKOV3 cells by MTT assay | 25397992 |
| NON-PROTEIN TARGET | IC50 | = | 5300.0 | nM | 5.28 | Cytotoxicity against human KB3-1 cells by MTT assay | 25397992 |
| A-431 | IC50 | = | 8450.0 | nM | 5.07 | Cytotoxicity against human A431 cells by MTT assay | 25397992 |
| A549 | IC50 | = | 8700.0 | nM | 5.06 | Cytotoxicity against human A549 cells by MTT assay | 25397992 |
| MCF7 | IC50 | = | 14100.0 | nM | 4.85 | Cytotoxicity against human MCF7 cells by MTT assay | 25397992 |
| HUVEC | IC50 | = | 15500.0 | nM | 4.81 | Cytotoxicity against HUVEC cells by MTT assay | 25397992 |
| NON-PROTEIN TARGET | IC50 | = | 16900.0 | nM | 4.77 | Cytotoxicity against human PC3 cells by MTT assay | 25397992 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25397992 | 10.1021/np500632c | NON-PROTEIN TARGET | 4 |
| 25397992 | 10.1021/np500632c | Candida albicans | 1 |
| 25397992 | 10.1021/np500632c | Nocardia sp. | 1 |
| 25397992 | 10.1021/np500632c | Staphylococcus aureus | 1 |
| 25397992 | 10.1021/np500632c | Mycolicibacterium diernhoferi | 1 |
| 25397992 | 10.1021/np500632c | Paenibacillus polymyxa | 1 |
| 25397992 | 10.1021/np500632c | Escherichia coli | 1 |
| 25397992 | 10.1021/np500632c | Chromobacterium violaceum | 1 |
| 25397992 | 10.1021/np500632c | Pseudomonas aeruginosa | 1 |
| 25397992 | 10.1021/np500632c | Saccharomyces cerevisiae | 1 |
| 25397992 | 10.1021/np500632c | Wickerhamomyces anomalus | 1 |
| 25397992 | 10.1021/np500632c | Mucor hiemalis | 1 |
| 25397992 | 10.1021/np500632c | L929 | 1 |
| 25397992 | 10.1021/np500632c | HUVEC | 1 |
| 25397992 | 10.1021/np500632c | A-431 | 1 |
| 25397992 | 10.1021/np500632c | MCF7 | 1 |
| 25397992 | 10.1021/np500632c | A549 | 1 |
Data from ChEMBL 36 via Core Engine