Compound Detail
CHEMBL545485
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C#CCN(Cc1ccc2nc(N)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1.Cl
Basic Information
| ChEMBL ID | CHEMBL545485 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMZHKDJVZVZQBR-BOXHHOBZSA-N |
| Parent Compound | CHEMBL1193992 |
| Active Moiety | CHEMBL1193992 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
512.9
MW (Da)
3.30
ALogP
6
HBA
4
HBD
145.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 48.0 | nM | 7.32 | In vitro inhibitory activity against thymidylate synthase from L1210 mouse leuke... | 1495009 |
| L1210 | IC50 | = | 2900.0 | nM | 5.54 | In vitro inhibition of L1210 mouse leukemia cell growth in culture | 1495009 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1495009 | 10.1021/jm00093a007 | Thymidylate synthase | 1 |
| 1495009 | 10.1021/jm00093a007 | L1210 | 1 |
Data from ChEMBL 36 via Core Engine