Compound Detail
CHEMBL5595740
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[2H]C([2H])([2H])N1C(=O)c2ccc(-c3cnn(C)c3)cc2N2C(=O)CCC21C(=O)Nc1cncc(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL5595740 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UUWPKHNUZXVGKB-BMSJAHLVSA-N |
| Parent Compound | CHEMBL5590156 |
| Active Moiety | CHEMBL5590156 |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
450.9
MW (Da)
2.68
ALogP
6
HBA
1
HBD
100.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 7.29 | 7.29 | 51.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 41.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 51.0 | nM | 7.29 | Antiplasmodial activity against asexual Plasmodium falciparum 3D7 incubated for ... | 39134060 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39134060 | 10.1021/acs.jmedchem.4c01241 | No relevant target | 2 |
| 39134060 | 10.1021/acs.jmedchem.4c01241 | ADMET | 2 |
| 39134060 | 10.1021/acs.jmedchem.4c01241 | Plasmodium falciparum | 1 |
| 39134060 | 10.1021/acs.jmedchem.4c01241 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine