Compound Detail
CHEMBL418214
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Nc1nc(N)c2c3c(oc2n1)CN(Cc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CC3
Basic Information
| ChEMBL ID | CHEMBL418214 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLTLPVPFGWTQSN-AWEZNQCLSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
468.5
MW (Da)
0.99
ALogP
9
HBA
5
HBD
197.9
PSA (Ų)
0.32
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.01
EC50 2 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL5457 | IC50 | 6.01 | 6.01 | 970.0 | 1 |
| CCRF-CEM CHEMBL382 | EC50 | 5.44 | 5.215 | 3600.0 | 2 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 4.96 | 4.96 | 10900.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 4.67 | 4.67 | 21500.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 4.07 | 4.07 | 85800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 970.0 | nM | 6.01 | Inhibitory concentration was evaluated against CCRF-CEM Dihydrofolate reductase ... | 9554874 |
| CCRF-CEM | EC50 | = | 3600.0 | nM | 5.44 | Growth inhibition was measured as for inhibition of growth in CCRF-CEM cells. | 9554874 |
| CCRF-CEM | EC50 | = | 10300.0 | nM | 4.99 | Growth inhibition was measured for inhibition of growth in CCRF-CEM subline resi... | 9554874 |
| Dihydrofolate reductase | IC50 | = | 10900.0 | nM | 4.96 | Inhibition of Pneumocystis carinii dihydrofolate reductase | 9554874 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 21500.0 | nM | 4.67 | Inhibition of Toxoplasma gondii Dihydrofolate reductase | 9554874 |
| Dihydrofolate reductase | IC50 | = | 85800.0 | nM | 4.07 | Inhibition of Dihydrofolate reductase of rat liver | 9554874 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9554874 | 10.1021/jm9705420 | Unchecked | 6 |
| 9554874 | 10.1021/jm9705420 | Dihydrofolate reductase | 3 |
| 9554874 | 10.1021/jm9705420 | CCRF-CEM | 3 |
| 9554874 | 10.1021/jm9705420 | Folylpolyglutamate synthase, mitochondrial | 2 |
| 9554874 | 10.1021/jm9705420 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 9554874 | 10.1021/jm9705420 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine