Compound Detail
CHEMBL4591654
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Basic Information
| ChEMBL ID | CHEMBL4591654 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKHNFHUTFHUIOV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
347.4
MW (Da)
2.03
ALogP
7
HBA
2
HBD
97.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 8.36 | 8.36 | 4.3 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 6.33 | 6.33 | 468.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 18.7 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 4.34 | nM | 8.36 | Inhibition of Toxoplasma gondii DHFR-TS expressed in Escherichia coli BL21 compe... | 30624926 |
| Dihydrofolate reductase | IC50 | = | 468.0 | nM | 6.33 | Inhibition of human DHFR expressed in Escherichia coli BL21 competent cells usin... | 30624926 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30624926 | 10.1021/acs.jmedchem.8b01754 | ADMET | 3 |
| 30624926 | 10.1021/acs.jmedchem.8b01754 | No relevant target | 1 |
| 30624926 | 10.1021/acs.jmedchem.8b01754 | Unchecked | 1 |
| 30624926 | 10.1021/acs.jmedchem.8b01754 | Dihydrofolate reductase | 1 |
| 30624926 | 10.1021/acs.jmedchem.8b01754 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine