Compound Detail
CHEMBL3604894
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Basic Information
| ChEMBL ID | CHEMBL3604894 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MICXLNBRHZDDBX-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
282.1
MW (Da)
3.95
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 4 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 5.58 | 5.58 | 2620.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 5.52 | 5.52 | 3050.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.29 | 5.26 | 5080.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 2620.0 | nM | 5.58 | Antileishmanial activity against Leishmania donovani amastigotes infected in J77... | 36565533 |
| HEK293 | IC50 | = | 3050.0 | nM | 5.52 | Inhibition of Wnt/beta-catenin in HEK293 cells assessed as inhibition of Wnt3A-s... | 26272032 |
| Unchecked | IC50 | = | 5080.0 | nM | 5.29 | Inhibition of envelope protein in Zika virus | 33689873 |
| Unchecked | IC50 | = | 5940.0 | nM | 5.23 | Inhibition of NS-1in Zika virus | 33689873 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35398731 | 10.1016/j.ejmech.2022.114318 | Pseudomonas aeruginosa | 4 |
| 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 |
| 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 |
| 36565533 | 10.1016/j.ejmech.2022.114996 | Leishmania donovani | 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