Compound Detail
CHEMBL390990
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Nc1nc(N)c2nc(CNc3ccc4c(c3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)cnc2n1
Basic Information
| ChEMBL ID | CHEMBL390990 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYPQVENKFXVRKJ-ZDUSSCGKSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
452.4
MW (Da)
0.47
ALogP
10
HBA
5
HBD
210.5
PSA (Ų)
0.32
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.47
IC50 1 meas. best 8.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL202 | Ki | 10.47 | 10.47 | 0.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 8.29 | 8.29 | 5.1 | 1 |
| Reduced folate transporter CHEMBL4833 | Ki | 6.55 | 6.55 | 280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 0.034 | nM | 10.47 | Inhibition of human DHFR | 15615544 |
| CCRF-CEM | IC50 | = | 5.1 | nM | 8.29 | Growth inhibition of human CCRF-CEM cells after 72 hrs | 15615544 |
| Reduced folate transporter | Ki | = | 280.0 | nM | 6.55 | 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