Compound Detail
CHEMBL124256
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Cc1nc(N)nc2c1c(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)cn2Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL124256 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYVUDAYNSCLZJK-QFIPXVFZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
3.20
ALogP
7
HBA
4
HBD
160.4
PSA (Ų)
0.24
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL5328 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| Thymidylate synthase CHEMBL6137 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
| Dihydrofolate reductase CHEMBL2902 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 310.0 | nM | 6.51 | Inhibitory concentration against isolated Lactobacillus casei Thymidylate syntha... | 11052789 |
| Thymidylate synthase | IC50 | = | 16000.0 | nM | 4.8 | Inhibitory concentration against isolated Escherichia coli Thymidylate synthase | 11052789 |
| Dihydrofolate reductase | IC50 | = | 19000.0 | nM | 4.72 | Inhibitory concentration against isolated Lactobacillus casei Dihydrofolate redu... | 11052789 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11052789 | 10.1021/jm000200l | Thymidylate synthase | 4 |
| 11052789 | 10.1021/jm000200l | Dihydrofolate reductase | 4 |
| 11052789 | 10.1021/jm000200l | CCRF-CEM | 4 |
| 11052789 | 10.1021/jm000200l | carcinoma cell line | 2 |
| 11052789 | 10.1021/jm000200l | Homo sapiens | 2 |
| 11052789 | 10.1021/jm000200l | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 11052789 | 10.1021/jm000200l | Folylpolyglutamate synthase, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine