Compound Detail
CHEMBL161641
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Cc1cc2nc(CN3CCN(C)CC3)nc(O)c2cc1CN(C)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL161641 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGRJYCLVVYNZMI-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
582.6
MW (Da)
2.21
ALogP
9
HBA
4
HBD
159.4
PSA (Ų)
0.26
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 28.0 | nM | 7.55 | In vitro inhibitory activity against thymidylate synthase partially purified fro... | 8576912 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8576912 | 10.1021/jm950645n | Thymidylate synthase | 1 |
| 8576912 | 10.1021/jm950645n | L1210 | 1 |
Data from ChEMBL 36 via Core Engine