Compound Detail
CHEMBL109229
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Nc1nc(N)c2c3c(cnc2n1)CC(c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CC3
Basic Information
| ChEMBL ID | CHEMBL109229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWQHKMFGGWXDNM-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
1.51
ALogP
8
HBA
5
HBD
194.4
PSA (Ų)
0.34
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.35
Ki 1 meas. best 10.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL4564 | Ki | 10.77 | 10.77 | 0.0 | 1 |
| L1210 CHEMBL386 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 0.017 | nM | 10.77 | Inhibition of the dihydrofolate reductase enzyme(DHFR) derived from L1210 murine... | 1732549 |
| L1210 | IC50 | = | 4.5 | nM | 8.35 | Concentration required to inhibit 50% growth of L1210 cells in culture. | 1732549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1732549 | 10.1021/jm00080a017 | Dihydrofolate reductase | 1 |
| 1732549 | 10.1021/jm00080a017 | L1210 | 1 |
| 1732549 | 10.1021/jm00080a017 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine