Compound Detail
CHEMBL4862272
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Basic Information
| ChEMBL ID | CHEMBL4862272 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCNJOTHBXSHJJT-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
9
PK Parameters
7
Publications
0
Known Names
Molecular Properties
510.9
MW (Da)
6.59
ALogP
5
HBA
3
HBD
62.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.1 | 6.72 | 80.0 | 3 |
| Hemozoin CHEMBL613898 | IC50 | 4.74 | 4.74 | 18140.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3772.92 | ng.hr.mL-1 | Mus musculus |
| AUC | 2733.77 | ng.hr.mL-1 | Mus musculus |
| CL | 12.6 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 400.0 | nM | Mus musculus |
| F | 24.0 | % | Mus musculus |
| T1/2 | 8.3 | hr | Mus musculus |
| T1/2 | 6.3 | hr | Mus musculus |
| Tmax | 2.8 | hr | Mus musculus |
| Vd | 6.9 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 80.0 | nM | 7.1 | Antimalarial activity against asexual blood stage multi drug-resistant Plasmodiu... | 33844521 |
| Plasmodium falciparum | IC50 | = | 190.0 | nM | 6.72 | Antimalarial activity against asexual blood stage drug-sensitive Plasmodium falc... | 33844521 |
| Plasmodium falciparum | IC50 | = | 460.0 | nM | 6.34 | Antiplasmodial activity against asexual stage (I/III) Plasmodium falciparum NF54... | 33844521 |
| Hemozoin | IC50 | = | 18140.0 | nM | 4.74 | Inhibition of beta-hematin formation at 20 mM incubated for 5 hrs by NP40 deterg... | 33844521 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33844521 | 10.1021/acs.jmedchem.1c00354 | ADMET | 14 |
| 33844521 | 10.1021/acs.jmedchem.1c00354 | Plasmodium falciparum | 8 |
| 33844521 | 10.1021/acs.jmedchem.1c00354 | Unchecked | 5 |
| 33844521 | 10.1021/acs.jmedchem.1c00354 | Hemozoin | 2 |
| 33844521 | 10.1021/acs.jmedchem.1c00354 | CHO | 1 |
| 33844521 | 10.1021/acs.jmedchem.1c00354 | No relevant target | 1 |
| 33844521 | 10.1021/acs.jmedchem.1c00354 | Plasmodium berghei | 1 |
Data from ChEMBL 36 via Core Engine