Compound Detail
CHEMBL59416
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Basic Information
| ChEMBL ID | CHEMBL59416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYPWSRSRUZNFDA-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names
Molecular Properties
286.3
MW (Da)
1.67
ALogP
6
HBA
3
HBD
107.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.92
Ki 1 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Dihydrofolate reductase CHEMBL1809 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Dihydrofolate reductase CHEMBL4012 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 4.83 | 4.83 | 14700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.7 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 0.8 | nM | 9.1 | Antibacterial activity against Escherichia coli | 2754716 |
| Dihydrofolate reductase | IC50 | = | 1.2 | nM | 8.92 | In vitro inhibition of Escherichia coli dihydrofolate reductase. | 2754716 |
| Dihydrofolate reductase | IC50 | = | 66.0 | nM | 7.18 | In vitro inhibition of dihydrofolate reductase enzymes in Neisseria gonorrhoeae | 2754716 |
| Dihydrofolate reductase | IC50 | = | 14700.0 | nM | 4.83 | In vitro inhibition of rat liver dihydrofolate reductase. | 2754716 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2754716 | 10.1021/jm00128a043 | Dihydrofolate reductase | 4 |
| - | 10.6019/CHEMBL4513161 | Pseudomonas aeruginosa | 2 |
| 2754716 | 10.1021/jm00128a043 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513161 | HEK293 | 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