Compound Detail
CHEMBL4170578
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Nc1nc2[nH]c(CC(=O)Nc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4170578 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CETGJKHDVDGZDA-ZDUSSCGKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
456.4
MW (Da)
0.06
ALogP
7
HBA
7
HBD
220.4
PSA (Ų)
0.23
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase/GAR transformylase/AICAR transformylase CHEMBL3885528 | IC50 | 8.12 | 8.12 | 7.5 | 1 |
| SW-620 CHEMBL612262 | IC50 | 6.01 | 6.01 | 977.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.95 | 5.95 | 1128.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase/GAR transformylase/AICAR transformylase | IC50 | = | 7.5 | nM | 8.12 | Inhibition of TS/AICARFTase/GARFTase in human KB cells assessed as reduction in ... | 28830032 |
| SW-620 | IC50 | = | 977.0 | nM | 6.01 | Antiproliferative activity against human SW620 cells in folate free medium after... | 28830032 |
| MCF7 | IC50 | = | 1128.0 | nM | 5.95 | 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 | KB | 8 |
| 28830032 | 10.1016/j.ejmech.2017.08.032 | Thymidylate synthase/GAR transformylase/AICAR transformylase | 2 |
| 28830032 | 10.1016/j.ejmech.2017.08.032 | SW-620 | 1 |
| 28830032 | 10.1016/j.ejmech.2017.08.032 | MCF7 | 1 |
| 28830032 | 10.1016/j.ejmech.2017.08.032 | Thymidylate synthase | 1 |
| 28830032 | 10.1016/j.ejmech.2017.08.032 | GAR transformylase/AICAR transformylase | 1 |
| 28830032 | 10.1016/j.ejmech.2017.08.032 | Bifunctional purine biosynthesis protein ATIC | 1 |
| 28830032 | 10.1016/j.ejmech.2017.08.032 | Thymidylate synthase/AICAR transformylase | 1 |
Data from ChEMBL 36 via Core Engine