Compound Detail
CHEMBL34918
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N#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL34918 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYXZEOJTRVEJOX-UHFFFAOYSA-N |
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
478.5
MW (Da)
1.50
ALogP
9
HBA
5
HBD
202.8
PSA (Ų)
0.26
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.34
Ki 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.19 | 6.095 | 640.0 | 2 |
| Dihydrofolate reductase CHEMBL2902 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.26 | 5.26 | 5520.0 | 1 |
| CCRF S-180 CHEMBL614027 | IC50 | 4.91 | 4.91 | 12300.0 | 1 |
| Ehrlich CHEMBL614641 | IC50 | 4.82 | 4.82 | 15200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 7.01 | nM | 8.15 | Compound was tested for inhibition of human (WI-L2) thymidylate synthase | 2909728 |
| Dihydrofolate reductase | IC50 | = | 460.0 | nM | 6.34 | Concentration required for 50% inhibition against dihydrofolate reductase of Str... | 6403710 |
| Unchecked | IC50 | = | 640.0 | nM | 6.19 | Concentration required for 50% inhibition against thymidylate synthase of Lactob... | 6403710 |
| Unchecked | IC50 | = | 1000.0 | nM | 6.0 | Concentration required for 50% inhibition against thymidylate synthase of Strept... | 6403710 |
| Dihydrofolate reductase | IC50 | = | 2600.0 | nM | 5.58 | Concentration required for 50% inhibition against dihydrofolate reductase of Lac... | 6403710 |
| L1210 | IC50 | = | 5520.0 | nM | 5.26 | Concentration required for 50% inhibition against L1210 cells | 6403710 |
| CCRF S-180 | IC50 | = | 12300.0 | nM | 4.91 | Concentration required for 50% inhibition against S180 cells | 6403710 |
| Ehrlich | IC50 | = | 15200.0 | nM | 4.82 | Concentration required for 50% inhibition against Ehrlich cells | 6403710 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6403710 | 10.1021/jm00358a030 | Enterococcus faecium | 2 |
| 6403710 | 10.1021/jm00358a030 | Lacticaseibacillus casei | 2 |
| 6403710 | 10.1021/jm00358a030 | Dihydrofolate reductase | 2 |
| 6403710 | 10.1021/jm00358a030 | Unchecked | 2 |
| 6403710 | 10.1021/jm00358a030 | L1210 | 1 |
| 6403710 | 10.1021/jm00358a030 | CCRF S-180 | 1 |
| 6403710 | 10.1021/jm00358a030 | Ehrlich | 1 |
| 4045922 | 10.1021/jm00148a016 | Thymidylate synthase | 1 |
| 4045922 | 10.1021/jm00148a016 | Dihydrofolate reductase | 1 |
| 4045922 | 10.1021/jm00148a016 | L1210 | 1 |
| 2909728 | 10.1021/jm00121a029 | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine