Compound Detail
CHEMBL460418
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Basic Information
| ChEMBL ID | CHEMBL460418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCVPFDOUKZBWJF-UHFFFAOYSA-N |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
236.7
MW (Da)
2.68
ALogP
3
HBA
2
HBD
45.1
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.39 | 6.175 | 410.0 | 2 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| Cruzipain CHEMBL3563 | IC50 | 4.55 | 4.55 | 28000.0 | 2 |
| Rhodesain CHEMBL4188 | IC50 | 4.14 | 4.14 | 72000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.14 | 4.14 | 72000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 410.0 | nM | 6.39 | Antiplasmodial activity against erythrocytic stage of chloroquine-resistant Plas... | 24900723 |
| Plasmodium falciparum | IC50 | = | 1086.0 | nM | 5.96 | Antimalarial activity against Plasmodium falciparum K1 assessed as inhibition of... | 24900574 |
| Trypanosoma cruzi | IC50 | = | 6500.0 | nM | 5.19 | Antitrypanosomal activity against Trypanosoma cruzi assessed as reduction in par... | 30282318 |
| Cruzipain | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-amidomethylc... | 28215783 |
| Cruzipain | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of Trypanosoma cruzi Cruzain | 30282318 |
| Unchecked | IC50 | = | 72000.0 | nM | 4.14 | Inhibition of recombinant Trypanosoma brucei rhodesain using Z-phe-Arg-amidometh... | 28215783 |
| Rhodesain | IC50 | = | 72000.0 | nM | 4.14 | Inhibition of Trypanosoma brucei rhodesiense rhodesain | 30282318 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28215783 | 10.1016/j.bmc.2017.02.009 | Unchecked | 2 |
| 38039505 | 10.1021/acs.jmedchem.3c00877 | Fermitin family homolog 2 | 2 |
| 38039505 | 10.1021/acs.jmedchem.3c00877 | Fermitin family homolog 1 | 2 |
| 28215783 | 10.1016/j.bmc.2017.02.009 | Cathepsin B | 2 |
| 28215783 | 10.1016/j.bmc.2017.02.009 | Cathepsin S | 2 |
| 28215783 | 10.1016/j.bmc.2017.02.009 | Cruzipain | 2 |
| 24900723 | 10.1021/ml400164t | Plasmodium falciparum | 2 |
| 24900723 | 10.1021/ml400164t | L6 | 1 |
| 19188070 | 10.1016/j.bmc.2009.01.013 | Mycobacterium tuberculosis | 1 |
| 24900574 | 10.1021/ml300362a | Plasmodium falciparum | 1 |
| 24900574 | 10.1021/ml300362a | Mycobacterium tuberculosis | 1 |
| 28215783 | 10.1016/j.bmc.2017.02.009 | Trypanosoma cruzi | 1 |
| 30282318 | 10.1016/j.ejmech.2018.08.079 | Cruzipain | 1 |
| 30282318 | 10.1016/j.ejmech.2018.08.079 | Rhodesain | 1 |
| 30282318 | 10.1016/j.ejmech.2018.08.079 | Trypanosoma cruzi | 1 |
| 24900574 | 10.1021/ml300362a | L6 | 1 |
| 24900574 | 10.1021/ml300362a | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine