Compound Detail
CHEMBL481644
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Basic Information
| ChEMBL ID | CHEMBL481644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WIKOXWOZNIRBTH-VOTSOKGWSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
329.3
MW (Da)
2.81
ALogP
6
HBA
2
HBD
109.9
PSA (Ų)
0.28
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Catechol O-methyltransferase CHEMBL2372 | IC50 | 8.31 | 7.8367 | 4.9 | 3 |
| A549 CHEMBL392 | IC50 | 4.94 | 4.94 | 11400.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.91 | 4.91 | 12300.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.64 | 4.64 | 22900.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 4.22 | 4.22 | 59700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Catechol O-methyltransferase | IC50 | = | 4.898 | nM | 8.31 | Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation pre... | 27463695 |
| Catechol O-methyltransferase | IC50 | = | 5.02 | nM | 8.3 | Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation pre... | 27463695 |
| Catechol O-methyltransferase | IC50 | = | 124.87 | nM | 6.9 | Inhibition of S-COMT in Wistar rat liver assessed as metanephrine formation prei... | 27463695 |
| A549 | IC50 | = | 11400.0 | nM | 4.94 | Cytotoxicity against human A549 cells by MTT assay | 18952420 |
| MCF7 | IC50 | = | 12300.0 | nM | 4.91 | Cytotoxicity against human MCF7 cells by MTT assay | 18952420 |
| NON-PROTEIN TARGET | IC50 | = | 22900.0 | nM | 4.64 | Cytotoxicity against human BCG823 cells by MTT assay | 18952420 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of HIV1 integrase by ELISA | 18952420 |
| Bel-7402 | IC50 | = | 59700.0 | nM | 4.22 | Cytotoxicity against human Bel7402 cells by MTT assay | 18952420 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27463695 | 10.1021/acs.jmedchem.6b00666 | No relevant target | 8 |
| 27463695 | 10.1021/acs.jmedchem.6b00666 | Catechol O-methyltransferase | 3 |
| 25160837 | 10.1016/j.bmcl.2014.08.024 | NON-PROTEIN TARGET | 2 |
| 30771602 | 10.1016/j.ejmech.2019.02.006 | No relevant target | 2 |
| 18952420 | 10.1016/j.bmcl.2008.10.046 | Human immunodeficiency virus type 1 integrase | 1 |
| 18952420 | 10.1016/j.bmcl.2008.10.046 | Bel-7402 | 1 |
| 18952420 | 10.1016/j.bmcl.2008.10.046 | MCF7 | 1 |
| 18952420 | 10.1016/j.bmcl.2008.10.046 | A549 | 1 |
| 18952420 | 10.1016/j.bmcl.2008.10.046 | NON-PROTEIN TARGET | 1 |
| 25160837 | 10.1016/j.bmcl.2014.08.024 | SiHa | 1 |
| 25160837 | 10.1016/j.bmcl.2014.08.024 | HeLa | 1 |
| 25160837 | 10.1016/j.bmcl.2014.08.024 | BeWo | 1 |
| 25160837 | 10.1016/j.bmcl.2014.08.024 | HepG2 | 1 |
| 30771602 | 10.1016/j.ejmech.2019.02.006 | Unchecked | 1 |
| 27463695 | 10.1021/acs.jmedchem.6b00666 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine