Compound Detail
CHEMBL168952
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Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)c(F)c3)c(C)cc2n1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL168952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGPSRGILKMSMTQ-NSLUPJTDSA-N |
| Parent Compound | CHEMBL1181377 |
| Active Moiety | CHEMBL1181377 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
613.6
MW (Da)
2.13
ALogP
9
HBA
6
HBD
219.3
PSA (Ų)
0.15
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| L1210 CHEMBL386 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 2.0 | nM | 8.7 | Inhibition of Thymidylate synthase activity in L1210 cells | 8568829 |
| L1210 | IC50 | = | 260.0 | nM | 6.58 | Inhibition of L1210 cell growth | 8568829 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8568829 | 10.1021/jm950471+ | Thymidylate synthase | 1 |
| 8568829 | 10.1021/jm950471+ | L1210 | 1 |
Data from ChEMBL 36 via Core Engine