Compound Detail
CHEMBL1819091
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CC[C@@]1(N)CCCN(c2cc3c(c(=O)n(C)c(=O)n3C)n2Cc2cc(F)ccc2C#N)C1
Basic Information
| ChEMBL ID | CHEMBL1819091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNCYZOJJIHDBQW-HSZRJFAPSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
438.5
MW (Da)
1.81
ALogP
8
HBA
1
HBD
102.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.58
Ki 1 meas. best 10.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | Ki | 10.66 | 10.66 | 0.0 | 1 |
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | Ki | = | 0.022 | nM | 10.66 | Inhibition of CYP3A4 in human liver microsomes pre-incubated for 15 mins by LC/M... | 21865048 |
| Dipeptidyl peptidase 4 | IC50 | = | 26.0 | nM | 7.58 | Inhibition of DPP4 in human plasma assessed as formation of 7-amino-4-methylcoum... | 21865048 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21865048 | 10.1016/j.bmc.2011.07.042 | Cytochrome P450 3A4 | 2 |
| 21865048 | 10.1016/j.bmc.2011.07.042 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine