Compound Detail
CHEMBL4177183
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Nc1nc2[nH]c(CC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4177183 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFJDDXFAFBODCL-QMMMGPOBSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
394.3
MW (Da)
-2.07
ALogP
7
HBA
7
HBD
220.4
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase/GAR transformylase/AICAR transformylase CHEMBL3885528 | IC50 | 10.11 | 10.11 | 0.1 | 1 |
| SW-620 CHEMBL612262 | IC50 | 6.11 | 6.11 | 786.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.04 | 6.04 | 913.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase/GAR transformylase/AICAR transformylase | IC50 | = | 0.078 | nM | 10.11 | Inhibition of TS/AICARFTase/GARFTase in human KB cells assessed as reduction in ... | 28830032 |
| SW-620 | IC50 | = | 786.0 | nM | 6.11 | Antiproliferative activity against human SW620 cells in folate free medium after... | 28830032 |
| MCF7 | IC50 | = | 913.0 | nM | 6.04 | 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 | 10 |
| 28830032 | 10.1016/j.ejmech.2017.08.032 | Thymidylate synthase/GAR transformylase/AICAR transformylase | 2 |
| 28830032 | 10.1016/j.ejmech.2017.08.032 | MCF7 | 1 |
| 28830032 | 10.1016/j.ejmech.2017.08.032 | SW-620 | 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