Compound Detail
CHEMBL287241
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Basic Information
| ChEMBL ID | CHEMBL287241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQXBYBOVCDPXCB-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
260.3
MW (Da)
1.25
ALogP
6
HBA
2
HBD
96.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.38
IC50 3 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | Ki | 8.38 | 8.38 | 4.2 | 1 |
| Dihydrofolate reductase CHEMBL1809 | IC50 | 7.75 | 7.5 | 17.8 | 2 |
| Dihydrofolate reductase CHEMBL4888 | Ki | 7.71 | 7.71 | 19.5 | 1 |
| Dihydrofolate reductase CHEMBL2902 | Ki | 6.42 | 6.42 | 380.2 | 1 |
| Dihydrofolate reductase CHEMBL2575 | Ki | 4.12 | 4.12 | 75857.8 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 4.05 | 4.05 | 90000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 4.169 | nM | 8.38 | Inhibition constant against binding of Escherichia coli dihydrofolate reductase | 3290487 |
| Dihydrofolate reductase | IC50 | = | 17.78 | nM | 7.75 | Compound was tested for inhibition of Escherichia coli Dihydrofolate reductase. | 8941396 |
| Dihydrofolate reductase | Ki | = | 19.5 | nM | 7.71 | Inhibitory activity against Escherichia coli dihydrofolate reductase | 1899453 |
| Dihydrofolate reductase | IC50 | = | 56.0 | nM | 7.25 | Inhibitory activity against Dihydrofolate reductase of Escherichia coli | 7035668 |
| Dihydrofolate reductase | Ki | = | 380.19 | nM | 6.42 | Inhibitory activity against Lactobacillus casei dihydrofolate reductase | 2502631 |
| Dihydrofolate reductase | Ki | = | 75857.76 | nM | 4.12 | Inhibitory activity against chicken liver dihydrofolate reductase | 2502631 |
| Dihydrofolate reductase | IC50 | = | 90000.0 | nM | 4.05 | Inhibition of rat liver Dihydrofolate reductase. | 7035668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7035668 | 10.1021/jm00140a005 | Dihydrofolate reductase | 10 |
| 7069722 | 10.1021/jm00346a020 | Dihydrofolate reductase | 4 |
| 7086836 | 10.1021/jm00347a007 | L5178Y | 2 |
| 6809941 | 10.1021/jm00349a003 | Dihydrofolate reductase | 2 |
| 2502631 | 10.1021/jm00128a035 | Dihydrofolate reductase | 2 |
| 7017146 | 10.1021/jm00137a012 | Dihydrofolate reductase | 2 |
| 3934385 | 10.1021/jm00150a026 | Escherichia coli | 2 |
| 3882967 | 10.1021/jm00381a013 | Dihydrofolate reductase type 1 | 1 |
| 3290487 | 10.1021/jm00402a025 | Dihydrofolate reductase | 1 |
| 2502631 | 10.1021/jm00128a035 | No relevant target | 1 |
| 3276891 | 10.1021/jm00397a017 | Dihydrofolate reductase | 1 |
| 1507206 | 10.1021/jm00095a016 | Dihydrofolate reductase | 1 |
| 1899453 | 10.1021/jm00105a008 | Dihydrofolate reductase | 1 |
| 8941396 | 10.1021/jm960491r | No relevant target | 1 |
| 8941396 | 10.1021/jm960491r | Dihydrofolate reductase | 1 |
| 9379435 | 10.1021/jm970211n | Dihydrofolate reductase | 1 |
| 3701780 | 10.1021/jm00155a006 | No relevant target | 1 |
| 3701780 | 10.1021/jm00155a006 | Dihydrofolate reductase | 1 |
| 11495588 | 10.1021/jm000226c | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine