Compound Detail
CHEMBL405973
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Basic Information
| ChEMBL ID | CHEMBL405973 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LUMKUDPYQGEIPU-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
345.2
MW (Da)
6.08
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.62
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.29
EC50 2 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enoyl-[acyl-carrier-protein] reductase [NADH] CHEMBL1849 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| Enoyl-acyl-carrier protein reductase CHEMBL4150 | IC50 | 7.15 | 7.15 | 71.0 | 2 |
| Plasmodium falciparum CHEMBL364 | EC50 | 4.96 | 4.94 | 11000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mycobacterium tuberculosis | IC50 | = | 51.0 | nM | 7.29 | Antitubercular activity against Mycobacterium tuberculosis H37Rv after 7 days | 20727773 |
| Enoyl-[acyl-carrier-protein] reductase [NADH] | IC50 | = | 51.0 | nM | 7.29 | Inhibition of Mycobacterium tuberculosis InhA | 29407960 |
| Enoyl-acyl-carrier protein reductase | IC50 | = | 71.0 | nM | 7.15 | Inhibition of Plasmodium falciparum ENR | 17567585 |
| Enoyl-acyl-carrier protein reductase | IC50 | = | 71.0 | nM | 7.15 | Inhibition of Plasmodium falciparum enoyl-acyl carrier protein reductase | 19217192 |
| Plasmodium falciparum | EC50 | = | 11000.0 | nM | 4.96 | Antimalarial activity against Plasmodium falciparum 3D7 by reduced [3H]hypoxanth... | 17567585 |
| Plasmodium falciparum | EC50 | = | 12000.0 | nM | 4.92 | Antimalarial activity against Plasmodium falciparum Dd2 by reduced [3H]hypoxanth... | 17567585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17567585 | 10.1074/jbc.m701813200 | Plasmodium falciparum | 2 |
| 20727773 | 10.1016/j.bmc.2010.07.010 | Mycobacterium tuberculosis | 2 |
| 17567585 | 10.1074/jbc.m701813200 | Enoyl-acyl-carrier protein reductase | 1 |
| 19217192 | 10.1016/j.ejmech.2008.12.028 | Enoyl-acyl-carrier protein reductase | 1 |
| 29407960 | 10.1016/j.ejmech.2018.01.047 | Enoyl-[acyl-carrier-protein] reductase [NADH] | 1 |
| 29407960 | 10.1016/j.ejmech.2018.01.047 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine