Compound Detail
CHEMBL306438
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C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL306438 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OGSBUKJUDHAQEA-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
477.5
MW (Da)
0.98
ALogP
9
HBA
5
HBD
207.3
PSA (Ų)
0.26
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.74
IC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL4564 | Ki | 10.74 | 10.74 | 0.0 | 1 |
| Mus musculus CHEMBL375 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Mus musculus CHEMBL375 | Ki | 6.35 | 6.35 | 450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 0.0182 | nM | 10.74 | Inhibition of Dihydrofolate reductase (DHFR) enzyme derived from L1210 cells exp... | 8340923 |
| Mus musculus | IC50 | = | 2.0 | nM | 8.7 | Inhibition of growth in L1210 murine leukemia cells in culture expressed as IC50... | 8340923 |
| Mus musculus | Ki | = | 450.0 | nM | 6.35 | Transport influx which is determined by competitive binding for the transport pr... | 8340923 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8340923 | 10.1021/jm00067a020 | Mus musculus | 14 |
| 8340923 | 10.1021/jm00067a020 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine