Compound Detail
CHEMBL370595
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Basic Information
| ChEMBL ID | CHEMBL370595 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEDBMNCDHFNYKX-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
300.1
MW (Da)
4.40
ALogP
4
HBA
1
HBD
72.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.75
EC50 2 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enoyl-acyl-carrier protein reductase CHEMBL4150 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 5.68 | 5.59 | 2100.0 | 2 |
| Toxoplasma gondii CHEMBL612888 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Enoyl-acyl-carrier protein reductase | IC50 | = | 180.0 | nM | 6.75 | Inhibition of PfENR enzymatic activity | 16198563 |
| Unchecked | IC50 | = | 300.0 | nM | 6.52 | Inhibition of Bacillus anthracis enoyl ACP reductase assessed as inhibition of b... | 32883635 |
| Plasmodium falciparum | EC50 | = | 2100.0 | nM | 5.68 | Inhibition of drug-sensitive Plasmodium falciparum 3D7 after 72 hrs | 16198563 |
| Plasmodium falciparum | EC50 | = | 3200.0 | nM | 5.5 | Inhibition of drug-resistant Plasmodium falciparum Dd2 after 72 hrs | 16198563 |
| Toxoplasma gondii | IC50 | = | 4000.0 | nM | 5.4 | Antiparasitic activity against Toxoplasma gondii infected in HFF cells by fluore... | 34894691 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20698542 | 10.1021/jm9017724 | Toxoplasma gondii | 3 |
| 32883635 | 10.1016/j.ejmech.2020.112757 | Staphylococcus aureus | 3 |
| 16198563 | 10.1016/j.bmcl.2005.08.044 | Plasmodium falciparum | 2 |
| 20698542 | 10.1021/jm9017724 | HFF | 2 |
| 32883635 | 10.1016/j.ejmech.2020.112757 | Unchecked | 2 |
| 16198563 | 10.1016/j.bmcl.2005.08.044 | Enoyl-acyl-carrier protein reductase | 1 |
| 20698542 | 10.1021/jm9017724 | Enoyl-acyl carrier reductase | 1 |
| 20698542 | 10.1021/jm9017724 | Cytochrome P450 2C9 | 1 |
| 20698542 | 10.1021/jm9017724 | Cytochrome P450 2D6 | 1 |
| 20698542 | 10.1021/jm9017724 | Cytochrome P450 3A4 | 1 |
| 20698542 | 10.1021/jm9017724 | Liver microsomes | 1 |
| 32883635 | 10.1016/j.ejmech.2020.112757 | Bacillus anthracis | 1 |
| 32883635 | 10.1016/j.ejmech.2020.112757 | HeLa | 1 |
| 34894691 | 10.1021/acs.jmedchem.1c01569 | Unchecked | 1 |
| 34894691 | 10.1021/acs.jmedchem.1c01569 | Toxoplasma gondii | 1 |
Data from ChEMBL 36 via Core Engine