Compound Detail
CHEMBL4859742
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Basic Information
| ChEMBL ID | CHEMBL4859742 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RIICMGQTNMCDSB-QBFSEMIESA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
294.8
MW (Da)
3.48
ALogP
5
HBA
1
HBD
53.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.03
EC50 1 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Feline immunodeficiency virus CHEMBL613744 | EC50 | 6.28 | 6.28 | 530.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.03 | 5.03 | 9300.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| 5637 CHEMBL612565 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.42 | 4.325 | 38000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Feline immunodeficiency virus | EC50 | = | 530.0 | nM | 6.28 | Antiviral activity against Feline immunodeficiency virus infected in IL2 indepen... | 35653871 |
| MCF7 | IC50 | = | 9300.0 | nM | 5.03 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... | 33951490 |
| DU-145 | IC50 | = | 11000.0 | nM | 4.96 | Cytotoxicity against human DU-145 cells assessed as reduction in cell viability ... | 33951490 |
| 5637 | IC50 | = | 16000.0 | nM | 4.8 | Cytotoxicity against human 5637 cells assessed as reduction in cell viability in... | 33951490 |
| PANC-1 | IC50 | = | 23000.0 | nM | 4.64 | Cytotoxicity against human PANC1 cells assessed as reduction in cell viability i... | 33951490 |
| Unchecked | IC50 | = | 38000.0 | nM | 4.42 | Cytotoxicity against human UCH2 cells assessed as reduction in cell viability in... | 33951490 |
| Unchecked | IC50 | = | 59000.0 | nM | 4.23 | Cytotoxicity against human UCH1 cells assessed as reduction in cell viability in... | 33951490 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33951490 | 10.1016/j.bmcl.2021.128078 | Unchecked | 3 |
| 35653871 | 10.1016/j.bmc.2022.116834 | Unchecked | 3 |
| 33951490 | 10.1016/j.bmcl.2021.128078 | MCF7 | 1 |
| 33951490 | 10.1016/j.bmcl.2021.128078 | 5637 | 1 |
| 33951490 | 10.1016/j.bmcl.2021.128078 | DU-145 | 1 |
| 33951490 | 10.1016/j.bmcl.2021.128078 | PANC-1 | 1 |
| 33951490 | 10.1016/j.bmcl.2021.128078 | A-431 | 1 |
| 35653871 | 10.1016/j.bmc.2022.116834 | Feline immunodeficiency virus | 1 |
| 35653871 | 10.1016/j.bmc.2022.116834 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine