Compound Detail
CHEMBL98369
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Basic Information
| ChEMBL ID | CHEMBL98369 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLOKQQNJVRLWES-QHKWOANTSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
301.4
MW (Da)
3.79
ALogP
4
HBA
0
HBD
20.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human alphaherpesvirus 1 CHEMBL377 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
| MT4 CHEMBL388 | IC50 | 4.82 | 4.82 | 15200.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.1 | 4.1 | 80000.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 4.07 | 4.07 | 85000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human alphaherpesvirus 1 | IC50 | = | 660.0 | nM | 6.18 | Concentration which caused 50% loss of the monolayer present around the viral pl... | 10956199 |
| MT4 | IC50 | = | 15200.0 | nM | 4.82 | In vitro inhibitory activity against uninfected T4 cells | 10956199 |
| A549 | IC50 | = | 80000.0 | nM | 4.1 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 19969398 |
| SK-OV-3 | IC50 | = | 85000.0 | nM | 4.07 | Cytotoxicity against human Scov3 cells after 72 hrs by MTT assay | 19969398 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10956199 | 10.1021/jm000038m | Tumor cell line | 10 |
| 10956199 | 10.1021/jm000038m | Human alphaherpesvirus 1 | 5 |
| 10956199 | 10.1021/jm000038m | NON-PROTEIN TARGET | 2 |
| 10956199 | 10.1021/jm000038m | Unchecked | 2 |
| 10956199 | 10.1021/jm000038m | Ovarian cancer cell line | 1 |
| 20728364 | 10.1016/j.bmc.2010.07.063 | Unchecked | 1 |
| 20728364 | 10.1016/j.bmc.2010.07.063 | MDA-MB-231 | 1 |
| 19969398 | 10.1016/j.ejmech.2009.11.041 | A549 | 1 |
| 19969398 | 10.1016/j.ejmech.2009.11.041 | NON-PROTEIN TARGET | 1 |
| 19969398 | 10.1016/j.ejmech.2009.11.041 | SK-OV-3 | 1 |
| 10956199 | 10.1021/jm000038m | Breast cancer cell line | 1 |
| 10956199 | 10.1021/jm000038m | Panel prostate (Carcinoma cell lines) | 1 |
| 10956199 | 10.1021/jm000038m | Panel renal (Carcinoma cell lines) | 1 |
| 10956199 | 10.1021/jm000038m | Panel melanoma (Carcinoma cell lines) | 1 |
| 10956199 | 10.1021/jm000038m | Panel CNS (Carcinoma cell lines) | 1 |
| 10956199 | 10.1021/jm000038m | Panel leukemia (Carcinoma cell lines) | 1 |
| 10956199 | 10.1021/jm000038m | MT4 | 1 |
Data from ChEMBL 36 via Core Engine