Compound Detail
CHEMBL3758840
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Basic Information
| ChEMBL ID | CHEMBL3758840 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIHGALWXDRTVFU-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
4
PK Parameters
12
Publications
0
Known Names
Molecular Properties
416.0
MW (Da)
6.02
ALogP
3
HBA
2
HBD
37.0
PSA (Ų)
0.54
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.87 | 6.7333 | 135.0 | 3 |
| Plasmodium berghei CHEMBL612653 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.4 | 5.4 | 3967.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.35 | hr | Mus musculus |
| T1/2 | 0.2167 | hr | Homo sapiens |
| T1/2 | 1.3 | hr | Homo sapiens |
| T1/2 | 1.317 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 135.0 | nM | 6.87 | Antimalarial activity against chloroquine-susceptible Plasmodium falciparum D6 a... | 26640981 |
| Plasmodium falciparum | IC50 | = | 197.0 | nM | 6.71 | Antimalarial activity against mutidrug resistant Plasmodium falciparum TM91C235 ... | 26640981 |
| Plasmodium falciparum | IC50 | = | 238.0 | nM | 6.62 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 aft... | 26640981 |
| Plasmodium berghei | IC50 | = | 310.0 | nM | 6.51 | Antimalarial activity against sporozoite stage of Plasmodium berghei infected in... | 26640981 |
| HepG2 | IC50 | = | 3967.0 | nM | 5.4 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 26640981 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26640981 | 10.1021/acs.jmedchem.5b01374 | Plasmodium berghei | 11 |
| 26640981 | 10.1021/acs.jmedchem.5b01374 | Hepatocyte | 10 |
| 29385334 | 10.1021/acs.jmedchem.7b01710 | Botulinum neurotoxin type A | 4 |
| 26640981 | 10.1021/acs.jmedchem.5b01374 | Plasmodium falciparum | 3 |
| 26640981 | 10.1021/acs.jmedchem.5b01374 | No relevant target | 2 |
| 26640981 | 10.1021/acs.jmedchem.5b01374 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 26640981 | 10.1021/acs.jmedchem.5b01374 | HepG2 | 1 |
| 26640981 | 10.1021/acs.jmedchem.5b01374 | Unchecked | 1 |
| 26640981 | 10.1021/acs.jmedchem.5b01374 | ADMET | 1 |
| 26640981 | 10.1021/acs.jmedchem.5b01374 | Liver microsome | 1 |
| 26640981 | 10.1021/acs.jmedchem.5b01374 | Mus musculus | 1 |
| 29385334 | 10.1021/acs.jmedchem.7b01710 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine