Compound Detail
CHEMBL3127500
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CS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL3127500 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCNBJSNHYPKHIT-LEWJYISDSA-N |
4
Targets
5
Activities
1
Assay Types
4
PK Parameters
13
Publications
0
Known Names
Molecular Properties
456.6
MW (Da)
3.06
ALogP
6
HBA
1
HBD
110.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | IC50 | 8.36 | 8.36 | 4.4 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.75 | 6.4 | 180.0 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 54.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 74.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 9.0 | mL.min-1.kg-1 | Homo sapiens |
| Fu | 0.031 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 2.8 | nM | 8.55 | Antiproliferative activity against human A2780 cells after 72 hrs by sulforhodam... | 24405419 |
| Nicotinamide phosphoribosyltransferase | IC50 | = | 4.4 | nM | 8.36 | Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escheri... | 24405419 |
| Cytochrome P450 3A4 | IC50 | = | 180.0 | nM | 6.75 | Reversible inhibition of CYP3A4 in human liver microsomes using testosterone as ... | 24405419 |
| Cytochrome P450 2C9 | IC50 | = | 570.0 | nM | 6.24 | Reversible inhibition of CYP2C9 in human liver microsomes using (S)- warfarin as... | 24405419 |
| Cytochrome P450 3A4 | IC50 | = | 890.0 | nM | 6.05 | 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