Compound Detail
CHEMBL531405
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Basic Information
| ChEMBL ID | CHEMBL531405 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSBOSQNHHOBMRZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
310.4
MW (Da)
2.38
ALogP
7
HBA
2
HBD
112.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL6065 | IC50 | 7.26 | 7.26 | 54.5 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 6.42 | 6.42 | 382.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 54.5 | nM | 7.26 | Inhibition of Mycobacterium tuberculosis H37Rv DHFR expressed in Escherichia col... | 29274493 |
| Dihydrofolate reductase | IC50 | = | 382.1 | nM | 6.42 | Inhibition of human DHFR assessed as reduction in consumption of NADPH using DHF... | 29274493 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20485427 | 10.1038/nature09107 | Plasmodium falciparum | 4 |
| 29274493 | 10.1016/j.ejmech.2017.12.017 | Dihydrofolate reductase | 2 |
| 20485427 | 10.1038/nature09107 | HepG2 | 1 |
| 20485427 | 10.1038/nature09107 | Unchecked | 1 |
| - | 10.6019/CHEMBL3433997 | Solute carrier family 2, facilitated glucose transporter member 1 | 1 |
| - | 10.6019/CHEMBL3433997 | Hexose transporter 1 | 1 |
| - | 10.6019/CHEMBL3433997 | Glucose transporter | 1 |
| 29274493 | 10.1016/j.ejmech.2017.12.017 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine