Compound Detail
CHEMBL122998
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Basic Information
| ChEMBL ID | CHEMBL122998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FHGCNTCLPBNZQO-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
321.4
MW (Da)
3.74
ALogP
5
HBA
3
HBD
93.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Dihydrofolate reductase CHEMBL2057 | IC50 | 6.78 | 6.78 | 167.0 | 1 |
| Dihydrofolate reductase CHEMBL5457 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 5.92 | 5.92 | 1216.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 5.34 | 5.34 | 4570.0 | 1 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 4.43 | 4.43 | 37300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 160.0 | nM | 6.8 | Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii ... | 15214795 |
| Dihydrofolate reductase | IC50 | = | 167.0 | nM | 6.78 | Inhibition of Pneumocystis jirovecii recombinant DHFR expressed in Escherichia c... | 29691153 |
| Dihydrofolate reductase | IC50 | = | 700.0 | nM | 6.16 | Inhibitory concentration against Dihydrofolate reductase from Mycobacterium aviu... | 15214795 |
| Dihydrofolate reductase | IC50 | = | 1216.0 | nM | 5.92 | Inhibition of human recombinant DHFR expressed in Escherichia coli Rosetta Gami ... | 29691153 |
| Dihydrofolate reductase | IC50 | = | 4570.0 | nM | 5.34 | Inhibitory concentration against Dihydrofolate reductase from rat liver | 15214795 |
| Dihydrofolate reductase | IC50 | = | 37300.0 | nM | 4.43 | Inhibition of Dihydrofolate reductase from Pneumocystis carinii (Pneumocystis ca... | 15214795 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15214795 | 10.1021/jm0306327 | Dihydrofolate reductase | 3 |
| 15214795 | 10.1021/jm0306327 | Unchecked | 3 |
| 29691153 | 10.1016/j.bmc.2018.04.032 | Dihydrofolate reductase | 2 |
| 15214795 | 10.1021/jm0306327 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 29691153 | 10.1016/j.bmc.2018.04.032 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine