Compound Detail
CHEMBL161081
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C#CCN(Cc1ccc2nc(CN3CCN(C)CC3)nc(O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1
Basic Information
| ChEMBL ID | CHEMBL161081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLMYSCHWIBCUFY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
579.7
MW (Da)
3.56
ALogP
9
HBA
2
HBD
128.0
PSA (Ų)
0.16
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 900.0 | nM | 6.05 | In vitro inhibitory activity against thymidylate synthase partially purified fro... | 8576912 |
| L1210 | IC50 | = | 5300.0 | nM | 5.28 | In vitro inhibitory activity against L1210 cell growth | 8576912 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8576912 | 10.1021/jm950645n | L1210 | 2 |
| 8576912 | 10.1021/jm950645n | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine