Compound Detail
CHEMBL40195
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Cc1nc2ccc(CN(C)c3cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc3)cc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL40195 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHXHOXHSEWLUFU-INIZCTEOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
454.4
MW (Da)
0.71
ALogP
8
HBA
4
HBD
178.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Thymidylate synthase CHEMBL1952 | IC50 | 5.63 | 5.63 | 2344.2 | 1 |
| Thymidylate synthase CHEMBL3160 | IC50 | 5.63 | 5.63 | 2340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 1400.0 | nM | 5.85 | In vitro inhibition of L1210 cell growth in culture. | 2033585 |
| Thymidylate synthase | IC50 | = | 2340.0 | nM | 5.63 | In vitro inhibition of partially purified L1210 thymidylate synthase (TS). | 2033585 |
| Thymidylate synthase | IC50 | = | 2344.23 | nM | 5.63 | Inhibition of thymidylate synthase | 20153089 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2033585 | 10.1021/jm00109a011 | Thymidylate synthase | 1 |
| 2033585 | 10.1021/jm00109a011 | L1210 | 1 |
| 20153089 | 10.1016/j.ejmech.2009.12.065 | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine