Compound Detail
CHEMBL6325
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C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1
Basic Information
| ChEMBL ID | CHEMBL6325 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFCWTQZXACGAEC-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
481.5
MW (Da)
4.12
ALogP
7
HBA
2
HBD
121.5
PSA (Ų)
0.22
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | IC50 | 6.96 | 6.96 | 110.0 | 2 |
| L1210 (1565) CHEMBL614000 | IC50 | 6.43 | 6.415 | 370.0 | 2 |
| L1210 CHEMBL386 | IC50 | 5.92 | 5.33 | 1200.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 110.0 | nM | 6.96 | Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that... | 7699716 |
| Thymidylate synthase | IC50 | = | 110.0 | nM | 6.96 | In vitro inhibitory activity against thymidylate synthase partially purified fro... | 8576912 |
| L1210 (1565) | IC50 | = | 370.0 | nM | 6.43 | Relative resistance was measured in L1210:1565 cell line | 7699716 |
| L1210 (1565) | IC50 | = | 400.0 | nM | 6.4 | Concentration to inhibit cell growth was measured on L1210:1565 cell line | 7699716 |
| L1210 | IC50 | = | 1200.0 | nM | 5.92 | Ability to inhibit cell growth was measured on L1210 cells(horse serum) | 7699716 |
| L1210 | IC50 | = | 1400.0 | nM | 5.85 | In vitro inhibitory activity against L1210 cell growth | 8576912 |
| L1210 | IC50 | = | 60000.0 | nM | 4.22 | The IC50 was measured on L1210 cell lines incubated with compounds at concentrat... | 7699716 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7699716 | 10.1021/jm00006a019 | L1210 | 2 |
| 7699716 | 10.1021/jm00006a019 | L1210 (1565) | 2 |
| 8576912 | 10.1021/jm950645n | L1210 | 2 |
| 7699716 | 10.1021/jm00006a019 | Thymidylate synthase | 1 |
| 8576912 | 10.1021/jm950645n | Thymidylate synthase | 1 |
| 8576912 | 10.1021/jm950645n | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine