Compound Detail
CHEMBL412127
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C#CCN(c1ccc(C(=O)N[C@@H](CCc2nnnn2CCCC(=O)O)C(=O)O)cc1)C1CCc2cc3nc(C)nc(O)c3cc21
Basic Information
| ChEMBL ID | CHEMBL412127 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKGZNBAJEZRMEG-QSAPEBAKSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
612.6
MW (Da)
2.44
ALogP
11
HBA
4
HBD
196.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.64
Ki 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.64 | 5.605 | 2300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 2.0 | nM | 8.7 | Compound was tested for the binding affinity against thymidylate synthase from L... | 10821704 |
| L1210 | IC50 | = | 2300.0 | nM | 5.64 | Compound was tested for the inhibition of L1210: 1565 cell growth in mouse. | 10821704 |
| L1210 | IC50 | = | 2700.0 | nM | 5.57 | Compound was tested for the inhibition of L1210 cell growth in mouse. | 10821704 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10821704 | 10.1021/jm991119p | L1210 | 2 |
| 10821704 | 10.1021/jm991119p | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine