Compound Detail
CHEMBL3350935
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N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2
Basic Information
| ChEMBL ID | CHEMBL3350935 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNEBXOWFQASQAR-FTDXYOEWSA-N |
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
299.4
MW (Da)
2.04
ALogP
3
HBA
1
HBD
70.1
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.7
Ki 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 2.0 | % | Rattus norvegicus |
| T1/2 | 2.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | Ki | = | 0.9 | nM | 9.05 | In vitro inhibition constant against human Dipeptidyl peptidase IV | 16033281 |
| Cytochrome P450 3A4 | IC50 | = | 20000.0 | nM | 4.7 | Inhibitory concentration against Cytochrome 450 3A4 | 16033281 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16033281 | 10.1021/jm050261p | Dipeptidyl peptidase 4 | 3 |
| 16033281 | 10.1021/jm050261p | ADMET | 1 |
| 16033281 | 10.1021/jm050261p | Cytochrome P450 3A4 | 1 |
| 29609120 | 10.1016/j.ejmech.2018.03.041 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine