Compound Detail
CHEMBL2172000
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Cc1nn(C)c2cc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)[C@H](C)C3)ccc12
Basic Information
| ChEMBL ID | CHEMBL2172000 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKJNJGMFODPLQX-ZPMCFJSWSA-N |
4
Targets
4
Activities
2
Assay Types
6
PK Parameters
12
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
2.90
ALogP
6
HBA
1
HBD
94.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.1
EC50 1 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 6.12 | 6.12 | 766.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 5.9 | 5.9 | 1250.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 5.89 | 5.89 | 1300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 19.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 7.41 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| CL | 8.13 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| F | 87.0 | % | Rattus norvegicus |
| Fu | 0.3 | - | Rattus norvegicus |
| Fu | 0.28 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 8.0 | nM | 8.1 | Inhibition of human recombinant cathepsin-k using Z-Phe-Arg-AMC as substrate pre... | 22984809 |
| Cathepsin B | IC50 | = | 766.0 | nM | 6.12 | Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate pre... | 22984809 |
| Cathepsin S | IC50 | = | 1250.0 | nM | 5.9 | Inhibition of human recombinant cathepsin-S using Z-Val-Val-Arg-AMC as substrate... | 22984809 |
| Trypanosoma cruzi | EC50 | = | 1300.0 | nM | 5.89 | Antitrypanosomal activity against Trypanosoma cruzi | 30282318 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22984809 | 10.1021/jm301119s | Rattus norvegicus | 3 |
| 22984809 | 10.1021/jm301119s | Hepatocyte | 2 |
| 22984809 | 10.1021/jm301119s | Plasma | 2 |
| 22984809 | 10.1021/jm301119s | No relevant target | 2 |
| 22984809 | 10.1021/jm301119s | Liver microsomes | 2 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 22984809 | 10.1021/jm301119s | Cathepsin B | 1 |
| 22984809 | 10.1021/jm301119s | Cathepsin S | 1 |
| 22984809 | 10.1021/jm301119s | Cathepsin K | 1 |
| 22984809 | 10.1021/jm301119s | Procathepsin L | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 30282318 | 10.1016/j.ejmech.2018.08.079 | Trypanosoma cruzi | 1 |
Data from ChEMBL 36 via Core Engine