Compound Detail
CHEMBL3127525
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(Nc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1)[C@@H]1C[C@H]1c1cccnc1
Basic Information
| ChEMBL ID | CHEMBL3127525 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTJBCFNMRKMFGP-ZYKFHVCXSA-N |
4
Targets
5
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
413.5
MW (Da)
2.38
ALogP
5
HBA
1
HBD
88.6
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | IC50 | 8.06 | 8.06 | 8.8 | 1 |
| A2780 CHEMBL614004 | IC50 | 8.01 | 8.01 | 9.7 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.6 | 5.325 | 2500.0 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nicotinamide phosphoribosyltransferase | IC50 | = | 8.8 | nM | 8.06 | Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escheri... | 24405419 |
| A2780 | IC50 | = | 9.7 | nM | 8.01 | Antiproliferative activity against human A2780 cells after 72 hrs by sulforhodam... | 24405419 |
| Cytochrome P450 3A4 | IC50 | = | 2500.0 | nM | 5.6 | Reversible inhibition of CYP3A4 in human liver microsomes using testosterone as ... | 24405419 |
| Cytochrome P450 2C9 | IC50 | = | 7800.0 | nM | 5.11 | Reversible inhibition of CYP2C9 in human liver microsomes using (S)- warfarin as... | 24405419 |
| Cytochrome P450 3A4 | IC50 | = | 8900.0 | nM | 5.05 | 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 | 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 | Liver microsome | 1 |
| 24405419 | 10.1021/jm4015108 | Nicotinamide phosphoribosyltransferase | 1 |
Data from ChEMBL 36 via Core Engine