Compound Detail
CHEMBL58548
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C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](C)C(=O)O)C(=O)O)cc1)C1CCc2cc3nc(C)nc(O)c3cc21
Basic Information
| ChEMBL ID | CHEMBL58548 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKEXFUAHKWUPLX-BDPWFDOZSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
573.6
MW (Da)
2.32
ALogP
8
HBA
5
HBD
182.1
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.38
Ki 1 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| L1210 CHEMBL386 | IC50 | 6.38 | 6.115 | 420.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 1.1 | nM | 8.96 | Binding affinity against thymidylate synthase from L1210 mouse leukemia cells | 10821704 |
| L1210 | IC50 | = | 420.0 | nM | 6.38 | Compound was tested for the inhibition of L1210 cell growth in mouse. | 10821704 |
| L1210 | IC50 | = | 1400.0 | nM | 5.85 | Compound was tested for the inhibition of L1210: 1565 cell growth in mouse. | 10821704 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10821704 | 10.1021/jm991119p | L1210 | 2 |
| 10821704 | 10.1021/jm991119p | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine