Compound Detail
CHEMBL4467889
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Basic Information
| ChEMBL ID | CHEMBL4467889 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPUAUQLJUVIGKB-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
2.82
ALogP
8
HBA
3
HBD
117.7
PSA (Ų)
0.34
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.77
EC50 1 meas. best 4.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| TERT-RPE1 CHEMBL615013 | IC50 | 4.77 | 4.77 | 16900.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.36 | 4.2 | 44000.0 | 2 |
| NCI-H460 CHEMBL396 | IC50 | 4.33 | 4.33 | 47200.0 | 1 |
| CAPAN-1 CHEMBL614536 | IC50 | 4.33 | 4.33 | 46400.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.2 | 4.2 | 63300.0 | 1 |
| Human alphaherpesvirus 3 CHEMBL613132 | EC50 | 4.2 | 4.2 | 62800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| TERT-RPE1 | IC50 | = | 16900.0 | nM | 4.77 | Cytostatic activity against human hTERT-RPE1 cells | 30738653 |
| Unchecked | IC50 | = | 44000.0 | nM | 4.36 | Cytostatic activity against human HAP1 cells | 30738653 |
| CAPAN-1 | IC50 | = | 46400.0 | nM | 4.33 | Cytostatic activity against human Capan1 cells | 30738653 |
| NCI-H460 | IC50 | = | 47200.0 | nM | 4.33 | Cytostatic activity against human NCI-H460 cells | 30738653 |
| Human alphaherpesvirus 3 | EC50 | = | 62800.0 | nM | 4.2 | Antiviral activity against Varicella-zoster virus Oka harboring thymidine kinase... | 30738653 |
| HL-60 | IC50 | = | 63300.0 | nM | 4.2 | Cytostatic activity against human HL60 cells | 30738653 |
| Unchecked | IC50 | = | 90400.0 | nM | 4.04 | Cytostatic activity against human DND41 cells | 30738653 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30738653 | 10.1016/j.bmc.2019.02.005 | Human alphaherpesvirus 1 | 2 |
| 30738653 | 10.1016/j.bmc.2019.02.005 | Human alphaherpesvirus 3 | 2 |
| 30738653 | 10.1016/j.bmc.2019.02.005 | Human betaherpesvirus 5 | 2 |
| 30738653 | 10.1016/j.bmc.2019.02.005 | Unchecked | 2 |
| 30738653 | 10.1016/j.bmc.2019.02.005 | Human alphaherpesvirus 2 | 1 |
| 30738653 | 10.1016/j.bmc.2019.02.005 | HEL | 1 |
| 30738653 | 10.1016/j.bmc.2019.02.005 | TERT-RPE1 | 1 |
| 30738653 | 10.1016/j.bmc.2019.02.005 | CAPAN-1 | 1 |
| 30738653 | 10.1016/j.bmc.2019.02.005 | NCI-H460 | 1 |
| 30738653 | 10.1016/j.bmc.2019.02.005 | HL-60 | 1 |
| 30738653 | 10.1016/j.bmc.2019.02.005 | K562 | 1 |
| 30738653 | 10.1016/j.bmc.2019.02.005 | Z-138 | 1 |
Data from ChEMBL 36 via Core Engine