Compound Detail
CHEMBL4074904
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Basic Information
| ChEMBL ID | CHEMBL4074904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMDBMXXLACTJAK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
404.4
MW (Da)
5.14
ALogP
6
HBA
2
HBD
68.3
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 7.39 | 7.39 | 41.0 | 1 |
| HepG2 CHEMBL395 | EC50 | 5.55 | 5.55 | 2800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 35.0 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 4.117 | hr | Homo sapiens |
| T1/2 | 0.8167 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 41.0 | nM | 7.39 | Antimalarial activity against Plasmodium falciparum 3D7 asexual blood stage infe... | 28080063 |
| HepG2 | EC50 | = | 2800.0 | nM | 5.55 | Cytotoxicity against human HepG2 cells assessed as growth inhibition after 48 hr... | 28080063 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28080063 | 10.1021/acs.jmedchem.6b01673 | Liver | 8 |
| 28080063 | 10.1021/acs.jmedchem.6b01673 | No relevant target | 2 |
| 28080063 | 10.1021/acs.jmedchem.6b01673 | Plasmodium falciparum | 1 |
| 28080063 | 10.1021/acs.jmedchem.6b01673 | HepG2 | 1 |
| 28080063 | 10.1021/acs.jmedchem.6b01673 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine