Compound Detail
CHEMBL3127494
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O=C(Nc1ccc(S(=O)(=O)c2cnn(C3CCOCC3)c2)cc1)[C@@H]1C[C@H]1c1cccnc1
Basic Information
| ChEMBL ID | CHEMBL3127494 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPTLLIYJDQIUGS-FCHUYYIVSA-N |
4
Targets
5
Activities
1
Assay Types
4
PK Parameters
13
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
3.20
ALogP
7
HBA
1
HBD
103.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | IC50 | 8.18 | 8.18 | 6.6 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.04 | 6.04 | 910.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.85 | 5.8 | 1400.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 51.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 77.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 15.0 | mL.min-1.kg-1 | Homo sapiens |
| Fu | 0.03 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 2.0 | nM | 8.7 | Antiproliferative activity against human A2780 cells after 72 hrs by sulforhodam... | 24405419 |
| Nicotinamide phosphoribosyltransferase | IC50 | = | 6.6 | nM | 8.18 | Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escheri... | 24405419 |
| Cytochrome P450 2C9 | IC50 | = | 910.0 | nM | 6.04 | Reversible inhibition of CYP2C9 in human liver microsomes using (S)- warfarin as... | 24405419 |
| Cytochrome P450 3A4 | IC50 | = | 1400.0 | nM | 5.85 | Reversible inhibition of CYP3A4 in human liver microsomes using testosterone as ... | 24405419 |
| Cytochrome P450 3A4 | IC50 | = | 1800.0 | nM | 5.75 | Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as sub... | 24405419 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24405419 | 10.1021/jm4015108 | Cytochrome P450 3A4 | 4 |
| 24405419 | 10.1021/jm4015108 | A2780 | 2 |
| 24405419 | 10.1021/jm4015108 | Plasma | 1 |
| 24405419 | 10.1021/jm4015108 | Hepatocyte | 1 |
| 24405419 | 10.1021/jm4015108 | ADMET | 1 |
| 24405419 | 10.1021/jm4015108 | Cytochrome P450 2C9 | 1 |
| 24405419 | 10.1021/jm4015108 | Cytochrome P450 2C19 | 1 |
| 24405419 | 10.1021/jm4015108 | Cytochrome P450 1A2 | 1 |
| 24405419 | 10.1021/jm4015108 | Cytochrome P450 2D6 | 1 |
| 24405419 | 10.1021/jm4015108 | No relevant target | 1 |
| 24405419 | 10.1021/jm4015108 | MDCK | 1 |
| 24405419 | 10.1021/jm4015108 | Liver microsome | 1 |
| 24405419 | 10.1021/jm4015108 | Nicotinamide phosphoribosyltransferase | 1 |
Data from ChEMBL 36 via Core Engine