Compound Detail
CHEMBL4091668
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O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4C[C@@H](O)C(F)(F)C4)s3)cc12
Basic Information
| ChEMBL ID | CHEMBL4091668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQYXSDSLQRMVCQ-CYBMUJFWSA-N |
1
Targets
2
Activities
2
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
445.4
MW (Da)
2.35
ALogP
6
HBA
3
HBD
102.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.57
IC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional purine biosynthesis protein ATIC CHEMBL2518 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Bifunctional purine biosynthesis protein ATIC CHEMBL2518 | EC50 | 7.57 | 7.57 | 27.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 50.0 | mL.min-1.kg-1 | Mus musculus |
| F | 55.0 | % | Mus musculus |
| Fu | 0.03 | - | Mus musculus |
| T1/2 | 3.2 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional purine biosynthesis protein ATIC | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human full length N-terminal His-tagged AICARFT expressed in Esche... | 29072452 |
| Bifunctional purine biosynthesis protein ATIC | EC50 | = | 27.0 | nM | 7.57 | Inhibition of AICARFT in human NCI-H460 cells assessed as increase in ZMP levels... | 29072452 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29072452 | 10.1021/acs.jmedchem.7b01046 | Mus musculus | 8 |
| 29072452 | 10.1021/acs.jmedchem.7b01046 | Bifunctional purine biosynthesis protein ATIC | 2 |
| 29072452 | 10.1021/acs.jmedchem.7b01046 | Plasma | 2 |
| 29072452 | 10.1021/acs.jmedchem.7b01046 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine