Compound Detail
CHEMBL33921
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Basic Information
| ChEMBL ID | CHEMBL33921 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJRZTUYWOPFKKK-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
344.4
MW (Da)
2.43
ALogP
6
HBA
3
HBD
124.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 8.08 | 8.08 | 8.4 | 1 |
| Dihydrofolate reductase CHEMBL5457 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 8.4 | nM | 8.08 | Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gon... | 12699390 |
| Dihydrofolate reductase | IC50 | = | 16.0 | nM | 7.8 | Inhibition of Dihydrohydrofolate reductase(DHFR) of Mycobacterium avium | 12699390 |
| Dihydrofolate reductase | IC50 | = | 150.0 | nM | 6.82 | Inhibition of Dihydrohydrofolate reductase(DHFR) of Pneumocystis carinii | 12699390 |
| Dihydrofolate reductase | IC50 | = | 4100.0 | nM | 5.39 | Inhibition Dihydrohydrofolate reductase(DHFR) of rat liver | 12699390 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14998335 | 10.1021/jm030438k | Mycobacterium avium | 5 |
| 12699390 | 10.1021/jm020466n | Dihydrofolate reductase | 3 |
| 12699390 | 10.1021/jm020466n | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 12699390 | 10.1021/jm020466n | Dihydrofolate reductase; P. carinii vs rat | 1 |
| 12699390 | 10.1021/jm020466n | Dihydrofolate reductase; T. gondii vs rat | 1 |
| 12699390 | 10.1021/jm020466n | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine