Compound Detail
CHEMBL417873
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Basic Information
| ChEMBL ID | CHEMBL417873 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZBVDMNDUOURGI-XCVCLJGOSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
244.2
MW (Da)
3.86
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
| Tumor necrosis factor receptor superfamily member 1A CHEMBL3378 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 4900.0 | nM | 5.31 | Antiproliferative activity against human K562 cells after 5 days by MTT assay | 19837593 |
| Leishmania donovani | IC50 | = | 15000.0 | nM | 4.82 | Tested in vitro for anti-leishmanial activity against Leishmania donovani | 9822551 |
| ADMET | IC50 | = | 22000.0 | nM | 4.66 | Inhibitory activity against phytohemagglutininin A-induced proliferation of huma... | 9822551 |
| Tumor necrosis factor receptor superfamily member 1A | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of TNF-alpha-induced VCAM-1 expression | 15006393 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15006393 | 10.1016/j.bmcl.2004.01.021 | Tumor necrosis factor receptor superfamily member 1A | 1 |
| 15006393 | 10.1016/j.bmcl.2004.01.021 | No relevant target | 1 |
| 9822551 | 10.1021/jm980410m | Leishmania donovani | 1 |
| 9822551 | 10.1021/jm980410m | ADMET | 1 |
| 19837593 | 10.1016/j.bmc.2009.09.039 | K562 | 1 |
| 26204510 | 10.1016/j.ejmech.2015.06.029 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine