Compound Detail
CHEMBL1766543
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CS(=O)(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
Basic Information
| ChEMBL ID | CHEMBL1766543 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIFZVULWFVWUDR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
6
PK Parameters
4
Publications
0
Known Names
Molecular Properties
509.5
MW (Da)
3.86
ALogP
7
HBA
1
HBD
108.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 9.09 | 9.09 | 0.8 | 1 |
| NIH3T3 CHEMBL614822 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| BaF3 CHEMBL614524 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 366.0 | ng.hr.mL-1 | Mus musculus |
| CL | 43.33 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 116.39 | nM | Mus musculus |
| F | 3.7 | % | Mus musculus |
| T1/2 | 0.97 | hr | Mus musculus |
| Tmax | 1.33 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatocyte growth factor receptor | IC50 | = | 0.82 | nM | 9.09 | Inhibition of purified recombinant c-Met after 60 mins by ELISA | 21405128 |
| NIH3T3 | IC50 | = | 5900.0 | nM | 5.23 | Antiproliferative activity against mouse NIH/3T3 cells expressing TPR-Met after ... | 21405128 |
| BaF3 | IC50 | = | 8800.0 | nM | 5.06 | Antiproliferative activity against mouse BAF3 cells expressing TPR-Met after 72 ... | 21405128 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21405128 | 10.1021/jm101340q | Mus musculus | 7 |
| 21405128 | 10.1021/jm101340q | Hepatocyte growth factor receptor | 3 |
| 21405128 | 10.1021/jm101340q | BaF3 | 2 |
| 21405128 | 10.1021/jm101340q | NIH3T3 | 2 |
Data from ChEMBL 36 via Core Engine