Compound Detail
CHEMBL531383
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Basic Information
| ChEMBL ID | CHEMBL531383 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTIVMHQHPSUHGV-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
218.3
MW (Da)
2.70
ALogP
3
HBA
0
HBD
34.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.64
IC50 2 meas. best 5.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 6.64 | 6.45 | 230.4 | 2 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 5.27 | 5.27 | 5350.0 | 1 |
| Sterol O-acyltransferase 1 CHEMBL2782 | IC50 | 5.12 | 5.12 | 7510.0 | 1 |
| Protein S100-A4 CHEMBL2362976 | EC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 230.4 | nM | 6.64 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Plasmodium falciparum | EC50 | = | 551.0 | nM | 6.26 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Replicase polyprotein 1ab | IC50 | = | 5350.0 | nM | 5.27 | Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KTSAVLQSGFRKME-Edans as a sub... | 38310976 |
| Sterol O-acyltransferase 1 | IC50 | = | 7510.0 | nM | 5.12 | Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]ol... | 23419736 |
| Protein S100-A4 | EC50 | = | 22000.0 | nM | 4.66 | Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myo... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 38310976 | 10.1016/j.bmcl.2024.129642 | Replicase polyprotein 1ab | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
| 23419736 | 10.1016/j.ejmech.2013.01.020 | Sterol O-acyltransferase 1 | 1 |
Data from ChEMBL 36 via Core Engine