Compound Detail
CHEMBL602213
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Basic Information
| ChEMBL ID | CHEMBL602213 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCNZODDMKOTPHQ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
430.3
MW (Da)
4.57
ALogP
5
HBA
0
HBD
60.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.15
EC50 1 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 5.87 | 5.87 | 1352.0 | 1 |
| NS3 CHEMBL1293269 | IC50 | 5.15 | 5.15 | 7092.0 | 1 |
| Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170 | IC50 | 5.02 | 4.935 | 9580.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 1352.0 | nM | 5.87 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| NS3 | IC50 | = | 7092.0 | nM | 5.15 | PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... | - |
| Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 | IC50 | = | 9580.0 | nM | 5.02 | PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf... | - |
| Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 | IC50 | = | 14000.0 | nM | 4.85 | PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 1 |
Data from ChEMBL 36 via Core Engine