Compound Detail
CHEMBL74059
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C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc2c(c1)CN([C@@H](CCC(=O)O)C(=O)O)C2=O
Basic Information
| ChEMBL ID | CHEMBL74059 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYWGZDPFGUHAIB-QFIPXVFZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
488.5
MW (Da)
2.56
ALogP
7
HBA
3
HBD
144.2
PSA (Ų)
0.39
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| L1210 CHEMBL386 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 150.0 | nM | 6.82 | In vitro inhibition against L1210 thymidylate synthase (TS) | 2066994 |
| L1210 | IC50 | = | 170.0 | nM | 6.77 | Tested for the concentration to inhibit 50% of L1210 cell growth in culture. | 2066994 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2066994 | 10.1021/jm00111a042 | L1210 | 2 |
| 2066994 | 10.1021/jm00111a042 | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine