Compound Detail
CHEMBL2313091
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Basic Information
| ChEMBL ID | CHEMBL2313091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIJZKOPFIYUTRR-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
300.1
MW (Da)
4.09
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEK293 CHEMBL614818 | IC50 | 5.92 | 5.92 | 1210.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.54 | 5.54 | 2890.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.08 | 5.06 | 8370.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEK293 | IC50 | = | 1210.0 | nM | 5.92 | Inhibition of Wnt/beta-catenin in HEK293 cells assessed as inhibition of Wnt3A-s... | 26272032 |
| Leishmania donovani | IC50 | = | 2890.0 | nM | 5.54 | Antileishmanial activity against Leishmania donovani amastigotes infected in J77... | 36565533 |
| ADMET | IC50 | = | 4400.0 | nM | 5.36 | Cytotoxicity against mouse macrophage cell line J774.1 (ATCC TIB-67) for 3 days ... | 23211970 |
| Unchecked | IC50 | = | 8370.0 | nM | 5.08 | Inhibition of NS-1in Zika virus | 33689873 |
| Unchecked | IC50 | = | 9190.0 | nM | 5.04 | Inhibition of envelope protein in Zika virus | 33689873 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36565533 | 10.1016/j.ejmech.2022.114996 | Leishmania donovani | 3 |
| 33689873 | 10.1016/j.bmcl.2021.127906 | Unchecked | 2 |
| 33689873 | 10.1016/j.bmcl.2021.127906 | ADMET | 2 |
| 36565533 | 10.1016/j.ejmech.2022.114996 | ADMET | 2 |
| 23211970 | 10.1016/j.bmc.2012.10.056 | ADMET | 1 |
| 23211970 | 10.1016/j.bmc.2012.10.056 | Mycobacterium tuberculosis | 1 |
| 26272032 | 10.1016/j.bmc.2015.07.001 | Unchecked | 1 |
| 26272032 | 10.1016/j.bmc.2015.07.001 | HEK293 | 1 |
| 33689873 | 10.1016/j.bmcl.2021.127906 | No relevant target | 1 |
| 35344901 | 10.1016/j.ejmech.2022.114295 | Vero C1008 | 1 |
| 35344901 | 10.1016/j.ejmech.2022.114295 | ADMET | 1 |
| 36565533 | 10.1016/j.ejmech.2022.114996 | J774.A1 | 1 |
| 36565533 | 10.1016/j.ejmech.2022.114996 | Vero | 1 |
Data from ChEMBL 36 via Core Engine