Compound Detail
CHEMBL452322
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CS[C@@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL452322 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEZLAVXTPLTVRU-GJZGRUSLSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
477.5
MW (Da)
1.41
ALogP
8
HBA
6
HBD
201.5
PSA (Ų)
0.26
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.3
Ki 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 7.3 | 6.745 | 50.0 | 4 |
| Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3972 | Ki | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 50.0 | nM | 7.3 | Cytotoxicity against human CCRF-CEM cells in absence of thymidine and hypoxanthi... | 18686942 |
| CCRF-CEM | IC50 | = | 60.0 | nM | 7.22 | Cytotoxicity against human CCRF-CEM cells expressing reduced folate carrier in a... | 18686942 |
| CCRF-CEM | IC50 | = | 70.0 | nM | 7.16 | Cytotoxicity against human CCRF-CEM cells in presence of thymidine and absence o... | 18686942 |
| Trifunctional purine biosynthetic protein adenosine-3 | Ki | = | 180.0 | nM | 6.75 | Inhibition of human recombinant GAR transformylase | 18686942 |
| CCRF-CEM | IC50 | = | 5000.0 | nM | 5.3 | Cytotoxicity against folyl-poly-glutamate synthetase-deficient human CCRF-CEM ce... | 18686942 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18686942 | 10.1021/jm800555h | CCRF-CEM | 5 |
| 18686942 | 10.1021/jm800555h | Trifunctional purine biosynthetic protein adenosine-3 | 1 |
| 18686942 | 10.1021/jm800555h | Bifunctional purine biosynthesis protein ATIC | 1 |
Data from ChEMBL 36 via Core Engine