Compound Detail
CHEMBL596633
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Basic Information
| ChEMBL ID | CHEMBL596633 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CACIZLNNSQIMRI-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
419.0
MW (Da)
4.81
ALogP
5
HBA
1
HBD
50.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.05
IC50 2 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 7.05 | 6.775 | 89.8 | 2 |
| Unchecked CHEMBL612545 | EC50 | 6.09 | 5.58 | 809.0 | 2 |
| DNA repair protein RAD52 homolog CHEMBL2362978 | IC50 | 5.17 | 5.07 | 6800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 89.8 | nM | 7.05 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Plasmodium falciparum | EC50 | = | 320.0 | nM | 6.5 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Unchecked | EC50 | = | 809.0 | nM | 6.09 | PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... | - |
| DNA repair protein RAD52 homolog | IC50 | = | 6800.0 | nM | 5.17 | Inhibition of RAD52 (unknown origin) assessed as effect on ssDNA annealing using... | - |
| Unchecked | EC50 | = | 8439.0 | nM | 5.07 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... | - |
| DNA repair protein RAD52 homolog | IC50 | = | 10600.0 | nM | 4.97 | Inhibition of RAD52 (unknown origin) assessed as inhibition of DNA pairing using... | - |
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 |
Data from ChEMBL 36 via Core Engine