Compound Detail
CHEMBL4084757
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Basic Information
| ChEMBL ID | CHEMBL4084757 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCEOCULEQLXXFW-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
343.3
MW (Da)
2.34
ALogP
4
HBA
2
HBD
102.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.74
IC50 1 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional purine biosynthesis protein ATIC CHEMBL2518 | IC50 | 6.14 | 6.14 | 723.0 | 1 |
| Bifunctional purine biosynthesis protein ATIC CHEMBL2518 | EC50 | 5.74 | 5.74 | 1811.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 55800.0 | ng.hr.mL-1 | Mus musculus |
| CL | 2.34 | mL.min-1.kg-1 | Mus musculus |
| F | 79.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional purine biosynthesis protein ATIC | IC50 | = | 723.0 | nM | 6.14 | Inhibition of human full length N-terminal His-tagged AICARFT expressed in Esche... | 29072452 |
| Bifunctional purine biosynthesis protein ATIC | EC50 | = | 1811.0 | nM | 5.74 | 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 | No relevant target | 5 |
| 29072452 | 10.1021/acs.jmedchem.7b01046 | Mus musculus | 3 |
| 29072452 | 10.1021/acs.jmedchem.7b01046 | Bifunctional purine biosynthesis protein ATIC | 2 |
| 29072452 | 10.1021/acs.jmedchem.7b01046 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine