Compound Detail
CHEMBL1819089
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Cl.Cn1c(=O)c2c(cc(N3CCC[C@@H](N)C3)n2Cc2cc(F)ccc2C#N)n(C)c1=O
Basic Information
| ChEMBL ID | CHEMBL1819089 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTNUQCRCHKWJCE-PKLMIRHRSA-N |
| Parent Compound | CHEMBL1852088 |
| Active Moiety | CHEMBL1852088 |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
410.4
MW (Da)
1.03
ALogP
8
HBA
1
HBD
102.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.47
Ki 1 meas. best 10.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | Ki | 10.59 | 10.59 | 0.0 | 1 |
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 9.47 | 9.47 | 0.3 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.83 | 4.83 | 14700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | Ki | = | 0.026 | nM | 10.59 | Inhibition of CYP3A4 in human liver microsomes pre-incubated for 15 mins by LC/M... | 21865048 |
| Dipeptidyl peptidase 4 | IC50 | = | 0.34 | nM | 9.47 | Inhibition of DPP4 in human plasma assessed as formation of 7-amino-4-methylcoum... | 21865048 |
| Cytochrome P450 3A4 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of CYP3A4 | 21865048 |
| Cytochrome P450 2D6 | IC50 | = | 7500.0 | nM | 5.12 | Inhibition of CYP2D6 | 21865048 |
| Cytochrome P450 1A2 | IC50 | = | 14700.0 | nM | 4.83 | Inhibition of CYP1A2 | 21865048 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21865048 | 10.1016/j.bmc.2011.07.042 | Cytochrome P450 3A4 | 3 |
| 21865048 | 10.1016/j.bmc.2011.07.042 | Dipeptidyl peptidase 4 | 1 |
| 21865048 | 10.1016/j.bmc.2011.07.042 | Cytochrome P450 1A2 | 1 |
| 21865048 | 10.1016/j.bmc.2011.07.042 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine