Compound Detail
CHEMBL581449
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Basic Information
| ChEMBL ID | CHEMBL581449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPAOHXQOULUUSP-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
283.3
MW (Da)
2.91
ALogP
3
HBA
2
HBD
66.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.38
EC50 3 meas. best 6.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium yoelii CHEMBL612889 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 6.71 | 6.6 | 192.8 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.4 | 5.355 | 3970.0 | 2 |
| Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 CHEMBL1795098 | IC50 | 5.06 | 5.06 | 8680.0 | 1 |
| Mucolipin-3 CHEMBL1293243 | EC50 | 4.83 | 4.83 | 14700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium yoelii | IC50 | = | 4.18 | nM | 8.38 | NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ... | 22096101 |
| Plasmodium falciparum | EC50 | = | 192.8 | nM | 6.71 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Plasmodium falciparum | EC50 | = | 325.0 | nM | 6.49 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Unchecked | IC50 | = | 3970.0 | nM | 5.4 | PUBCHEM_BIOASSAY: HTS Counterscreen for Detection of Compound Cytotoxicity in MI... | - |
| Unchecked | IC50 | = | 4870.0 | nM | 5.31 | PUBCHEM_BIOASSAY: HCS for Compounds that Down-Regulate Insulin Promoter Activity... | - |
| Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 | IC50 | = | 8680.0 | nM | 5.06 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase ... | - |
| Mucolipin-3 | EC50 | = | 14700.0 | nM | 4.83 | PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPN1 agonists: dose resp... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 3 |
| 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