Compound Detail
CHEMBL301236
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Basic Information
| ChEMBL ID | CHEMBL301236 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBPOEAXDLNNAQQ-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
310.4
MW (Da)
2.70
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.16
Ki 1 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1681620 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| Dihydrofolate reductase CHEMBL1809 | IC50 | 8.16 | 8.16 | 6.9 | 1 |
| Dihydrofolate reductase CHEMBL4012 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 2.1 | nM | 8.68 | Antibacterial activity against Staphylococcus aureus DHFR | 2754716 |
| Dihydrofolate reductase | IC50 | = | 6.9 | nM | 8.16 | In vitro inhibition of Escherichia coli dihydrofolate reductase. | 2754716 |
| Dihydrofolate reductase | IC50 | = | 48.0 | nM | 7.32 | In vitro inhibition of dihydrofolate reductase enzymes in Neisseria gonorrhoeae | 2754716 |
| Dihydrofolate reductase | IC50 | = | 18000.0 | nM | 4.75 | In vitro inhibition of rat liver dihydrofolate reductase. | 2754716 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2754716 | 10.1021/jm00128a043 | Dihydrofolate reductase | 4 |
| 2754716 | 10.1021/jm00128a043 | Klebsiella pneumoniae | 1 |
| 2754716 | 10.1021/jm00128a043 | Bacteroides thetaiotaomicron | 1 |
| 2754716 | 10.1021/jm00128a043 | Phocaeicola vulgatus | 1 |
| 2754716 | 10.1021/jm00128a043 | Clostridioides difficile | 1 |
| 2754716 | 10.1021/jm00128a043 | Clostridium perfringens | 1 |
| 2754716 | 10.1021/jm00128a043 | Fusobacterium nucleatum | 1 |
| 2754716 | 10.1021/jm00128a043 | Bacteroides fragilis | 1 |
| 2754716 | 10.1021/jm00128a043 | Proteus vulgaris | 1 |
| 2754716 | 10.1021/jm00128a043 | Klebsiella aerogenes | 1 |
| 2754716 | 10.1021/jm00128a043 | Serratia marcescens | 1 |
| 2754716 | 10.1021/jm00128a043 | Escherichia coli | 1 |
| 2754716 | 10.1021/jm00128a043 | Shigella flexneri | 1 |
| 2754716 | 10.1021/jm00128a043 | NON-PROTEIN TARGET | 1 |
| 2754716 | 10.1021/jm00128a043 | Mycolicibacterium smegmatis | 1 |
| 2754716 | 10.1021/jm00128a043 | Pasteurella multocida | 1 |
| 2754716 | 10.1021/jm00128a043 | Staphylococcus aureus | 1 |
| 2754716 | 10.1021/jm00128a043 | Streptococcus pyogenes | 1 |
Data from ChEMBL 36 via Core Engine