Compound Detail
CHEMBL169411
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Nc1nc2cc3c(cc2[nH]1)N(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CCC3
Basic Information
| ChEMBL ID | CHEMBL169411 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXIGHABTZWHJET-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
2.15
ALogP
6
HBA
5
HBD
161.6
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.7
Ki 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL6137 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Thymidylate synthase CHEMBL1952 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 5.0 | nM | 8.3 | Inhibition of Escherichia coli Thymidylate synthase (TS) | 1548676 |
| Thymidylate synthase | Ki | = | 11.0 | nM | 7.96 | Inhibition of human Thymidylate synthase (TS) | 1548676 |
| L1210 | IC50 | = | 20000.0 | nM | 4.7 | Compound was tested for the inhibition of mouse L1210 leukemia cell growth | 1548676 |
| CCRF-CEM | IC50 | = | 40000.0 | nM | 4.4 | Compound was tested for the inhibition of human CCRF-CEM leukemia cell growth | 1548676 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1548676 | 10.1021/jm00083a007 | Thymidylate synthase | 6 |
| 1548676 | 10.1021/jm00083a007 | L1210 | 1 |
| 1548676 | 10.1021/jm00083a007 | CCRF-CEM | 1 |
| 1548676 | 10.1021/jm00083a007 | GC3M(-) | 1 |
Data from ChEMBL 36 via Core Engine