Compound Detail
CHEMBL5563206
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Basic Information
| ChEMBL ID | CHEMBL5563206 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOZZEXUFFLIQPD-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
14
PK Parameters
7
Publications
0
Known Names
Molecular Properties
440.3
MW (Da)
3.95
ALogP
6
HBA
2
HBD
96.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.01
Kd 1 meas. best 5.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1681620 | IC50 | 9.01 | 9.01 | 1.0 | 1 |
| Dihydrofolate reductase CHEMBL1681620 | Kd | 5.81 | 5.81 | 1540.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 5.38 | 5.38 | 4190.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3241.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3919.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.7 | mL.min-1.g-1 | Homo sapiens |
| CL | 4.1 | mL.min-1.g-1 | Mus musculus |
| CL | 25.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 4.057 | ug.mL-1 | Rattus norvegicus |
| Cmax | 0.579 | ug.mL-1 | Rattus norvegicus |
| F | 40.7 | % | Rattus norvegicus |
| T1/2 | 2.435 | hr | Homo sapiens |
| T1/2 | 0.4367 | hr | Mus musculus |
| T1/2 | 5.0 | hr | Rattus norvegicus |
| T1/2 | 15.0 | hr | Rattus norvegicus |
| Tmax | 0.08 | hr | Rattus norvegicus |
| Tmax | 1.33 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 0.97 | nM | 9.01 | Inhibition of Staphylococcus aureus DHFR expressed in Escherichia coli BL21 (DE3... | 38466654 |
| Dihydrofolate reductase | Kd | = | 1540.0 | nM | 5.81 | Binding affinity to Staphylococcus aureus DHFR expressed in Escherichia coli BL2... | 38466654 |
| Dihydrofolate reductase | IC50 | = | 4190.0 | nM | 5.38 | Inhibition of human DHFR | 38466654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38466654 | 10.1021/acs.jmedchem.3c02355 | ADMET | 23 |
| 38466654 | 10.1021/acs.jmedchem.3c02355 | Staphylococcus aureus | 19 |
| 38466654 | 10.1021/acs.jmedchem.3c02355 | Dihydrofolate reductase | 5 |
| 38466654 | 10.1021/acs.jmedchem.3c02355 | HEK293 | 1 |
| 38466654 | 10.1021/acs.jmedchem.3c02355 | NCM460 | 1 |
| 38466654 | 10.1021/acs.jmedchem.3c02355 | Unchecked | 1 |
| 38466654 | 10.1021/acs.jmedchem.3c02355 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine