Compound Detail
CHEMBL224946
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CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc2c(c1)CN([C@@H](CCC(=O)O)C(=O)O)C2=O
Basic Information
| ChEMBL ID | CHEMBL224946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIARGCHPFVNYFP-AWEZNQCLSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
466.5
MW (Da)
0.49
ALogP
10
HBA
4
HBD
201.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.68
IC50 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL202 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Reduced folate transporter CHEMBL4833 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 2.1 | nM | 8.68 | Inhibition of human DHFR | 15615544 |
| CCRF-CEM | IC50 | = | 140.0 | nM | 6.85 | Growth inhibition of human CCRF-CEM cells after 72 hrs | 15615544 |
| Reduced folate transporter | Ki | = | 1100.0 | nM | 5.96 | Inhibition of RFC-mediated [3H]MTX influx into human CCRF-CEM cells | 15615544 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15615544 | 10.1021/jm040122s | Dihydrofolate reductase | 1 |
| 15615544 | 10.1021/jm040122s | Reduced folate transporter | 1 |
| 15615544 | 10.1021/jm040122s | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine