Compound Detail
CHEMBL77686
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Basic Information
| ChEMBL ID | CHEMBL77686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSQWAMGRHJQANC-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
328.3
MW (Da)
3.19
ALogP
6
HBA
1
HBD
78.1
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Xanthine dehydrogenase/oxidase CHEMBL3649 | IC50 | 5.01 | 5.01 | 9790.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| Leishmania amazonensis CHEMBL612877 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Xanthine dehydrogenase/oxidase | IC50 | = | 9790.0 | nM | 5.01 | Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincuba... | 29207340 |
| HT-29 | IC50 | = | 26000.0 | nM | 4.58 | Cytotoxicity against human HT-29 cells after 72 hrs by XTT assay | 20619940 |
| HeLa | IC50 | = | 28000.0 | nM | 4.55 | Cytotoxicity against human HeLa cells after 72 hrs by XTT assay | 20619940 |
| A549 | IC50 | = | 30000.0 | nM | 4.52 | Cytotoxicity against human A549 cells after 72 hrs by XTT assay | 20619940 |
| Leishmania amazonensis | IC50 | = | 33000.0 | nM | 4.48 | Leishmanicidal activity against promastigote stage of Leishmania amazonensis MHO... | 25659770 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21493073 | 10.1016/j.bmc.2011.03.040 | 3T3-L1 | 17 |
| 33038547 | 10.1016/j.bmcl.2020.127606 | Unchecked | 3 |
| 22961680 | 10.1124/dmd.112.047142 | ADMET | 2 |
| 25659770 | 10.1016/j.ejmech.2015.01.012 | Trypanosoma brucei gambiense | 2 |
| 29207340 | 10.1016/j.ejmech.2017.11.071 | Xanthine dehydrogenase/oxidase | 2 |
| 25659770 | 10.1016/j.ejmech.2015.01.012 | L6 | 2 |
| 1847431 | 10.1021/jm00106a039 | Enterovirus C | 2 |
| 20619940 | 10.1016/j.ejmech.2010.06.025 | HeLa | 1 |
| 36749598 | 10.1021/acs.jnatprod.2c01007 | Escherichia coli | 1 |
| 25659770 | 10.1016/j.ejmech.2015.01.012 | B16 | 1 |
| 20619940 | 10.1016/j.ejmech.2010.06.025 | HT-29 | 1 |
| 20619940 | 10.1016/j.ejmech.2010.06.025 | A549 | 1 |
| 2607357 | 10.1021/np50065a011 | Unchecked | 1 |
| 15043407 | 10.1021/np0304417 | NON-PROTEIN TARGET | 1 |
| 15043407 | 10.1021/np0304417 | Lu1 | 1 |
| 15043407 | 10.1021/np0304417 | LNCaP | 1 |
| 15043407 | 10.1021/np0304417 | KB | 1 |
| 15043407 | 10.1021/np0304417 | HUVEC | 1 |
| 15043407 | 10.1021/np0304417 | Col2 | 1 |
| - | 10.1021/np50067a028 | Artemia | 1 |
Data from ChEMBL 36 via Core Engine