Compound Detail
CHEMBL190579
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Basic Information
| ChEMBL ID | CHEMBL190579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOYAJWNCGUMGKQ-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
5
PK Parameters
15
Publications
0
Known Names
Molecular Properties
278.4
MW (Da)
2.96
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.77 | 8.6 | 1.7 | 3 |
| Leishmania infantum CHEMBL612848 | IC50 | 5.03 | 4.72 | 9350.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 19.0 | mL.min-1.kg-1 | Mus musculus |
| F | - | % | Mus musculus |
| F | 1.0 | % | Rattus norvegicus |
| T1/2 | 1.95 | hr | Mus musculus |
| Vd | 12.0 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1.7 | nM | 8.77 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 | 18268087 |
| Plasmodium falciparum | IC50 | = | 3.02 | nM | 8.52 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 inf... | 19251414 |
| Plasmodium falciparum | IC50 | = | 3.1 | nM | 8.51 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 in... | 19251414 |
| Leishmania infantum | IC50 | = | 9350.0 | nM | 5.03 | Antileishmanial activity against promastigote stage of Leishmania infantum MHOM/... | 30878827 |
| Leishmania infantum | IC50 | = | 9400.0 | nM | 5.03 | Antileishmanial activity against promastigote stage of Leishmania infantum MHOM/... | 33091297 |
| Leishmania infantum | IC50 | = | 79760.0 | nM | 4.1 | Antileishmanial activity against amastigote stage of Leishmania infantum MHOM/PT... | 30878827 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16033274 | 10.1021/jm049040u | Mus musculus | 14 |
| 16033274 | 10.1021/jm049040u | ADMET | 4 |
| 16033274 | 10.1021/jm049040u | Plasmodium falciparum | 2 |
| 19251414 | 10.1016/j.bmcl.2009.02.013 | Plasmodium falciparum | 2 |
| 18268087 | 10.1128/aac.01033-07 | Unchecked | 2 |
| 30878827 | 10.1016/j.ejmech.2019.02.070 | Leishmania infantum | 2 |
| 18268087 | 10.1128/aac.01033-07 | Plasmodium falciparum | 1 |
| 26276433 | 10.1016/j.ejmech.2015.07.040 | HL-60 | 1 |
| 26276433 | 10.1016/j.ejmech.2015.07.040 | A549 | 1 |
| 26276433 | 10.1016/j.ejmech.2015.07.040 | SW480 | 1 |
| 26276433 | 10.1016/j.ejmech.2015.07.040 | SMMC-7721 | 1 |
| 26276433 | 10.1016/j.ejmech.2015.07.040 | ADMET | 1 |
| 33091297 | 10.1021/acs.jmedchem.0c01589 | Leishmania infantum | 1 |
| 34213340 | 10.1021/acs.jmedchem.1c00790 | ADMET | 1 |
| 34213340 | 10.1021/acs.jmedchem.1c00790 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine