Compound Detail
CHEMBL138419
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Basic Information
| ChEMBL ID | CHEMBL138419 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LAFXRCGOBLGDFM-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
302.3
MW (Da)
3.09
ALogP
6
HBA
3
HBD
102.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.56 | 6.56 | 275.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 5.5 | 5.5 | 3185.0 | 1 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 275.0 | nM | 6.56 | Inhibition of Pneumocystis jirovecii DHFR expressed in Escherichia coli Rosetta-... | 31176699 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 1100.0 | nM | 5.96 | Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondi... | 9804692 |
| Dihydrofolate reductase | IC50 | = | 2000.0 | nM | 5.7 | Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver | 9804692 |
| Dihydrofolate reductase | IC50 | = | 3185.0 | nM | 5.5 | Inhibition of recombinant human DHFR assessed as reduction in consumption of NAD... | 31176699 |
| Dihydrofolate reductase | IC50 | = | 15000.0 | nM | 4.82 | Inhibitory activity against dihydrofolate reductase (DHFR) from Pneumocystis car... | 9804692 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9804692 | 10.1021/jm980206z | Dihydrofolate reductase | 2 |
| 31176699 | 10.1016/j.bmcl.2019.06.004 | Unchecked | 2 |
| 9804692 | 10.1021/jm980206z | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 9804692 | 10.1021/jm980206z | Dihydrofolate reductase; P. carinii vs rat | 1 |
| 9804692 | 10.1021/jm980206z | Dihydrofolate reductase; T. gondii vs rat | 1 |
| 31176699 | 10.1016/j.bmcl.2019.06.004 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine