Compound Detail
CHEMBL4174018
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Nc1nc2[nH]c(CC(=O)NCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4174018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYKDIKFUXRYZEH-NSHDSACASA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
436.4
MW (Da)
-0.90
ALogP
7
HBA
7
HBD
220.4
PSA (Ų)
0.20
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase/GAR transformylase/AICAR transformylase CHEMBL3885528 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 5.94 | 5.94 | 1137.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.42 | 5.42 | 3808.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase/GAR transformylase/AICAR transformylase | IC50 | = | 43.0 | nM | 7.37 | Inhibition of TS/AICARFTase/GARFTase in human KB cells assessed as reduction in ... | 28830032 |
| SW-620 | IC50 | = | 1137.0 | nM | 5.94 | Antiproliferative activity against human SW620 cells in folate free medium after... | 28830032 |
| MCF7 | IC50 | = | 3808.0 | nM | 5.42 | Antiproliferative activity against human MCF7 cells in folate free medium after ... | 28830032 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28830032 | 10.1016/j.ejmech.2017.08.032 | SW-620 | 1 |
| 28830032 | 10.1016/j.ejmech.2017.08.032 | Thymidylate synthase/GAR transformylase/AICAR transformylase | 1 |
| 28830032 | 10.1016/j.ejmech.2017.08.032 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine