Compound Detail
CHEMBL2172005
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COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)[C@H](C)C2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL2172005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUHYPWOELKBVCM-MISYRCLQSA-N |
5
Targets
5
Activities
2
Assay Types
8
PK Parameters
15
Publications
0
Known Names
Molecular Properties
454.6
MW (Da)
2.72
ALogP
6
HBA
1
HBD
94.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Ki 1 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Cruzipain CHEMBL3563 | Ki | 5.9 | 5.9 | 1260.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 5.84 | 5.84 | 1450.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.73 | 5.73 | 1850.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.7 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 21.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.0 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| F | 71.0 | % | Canis lupus familiaris |
| F | 46.0 | % | Rattus norvegicus |
| Fu | 0.39 | - | Canis lupus familiaris |
| Fu | 0.53 | - | Rattus norvegicus |
| Fu | 0.39 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human recombinant cathepsin-k using Z-Phe-Arg-AMC as substrate pre... | 22984809 |
| Unchecked | IC50 | = | 40.0 | nM | 7.4 | Inhibition of osteoclastogenesis in human bone marrow-derived stem cells assesse... | 22984809 |
| Cruzipain | Ki | = | 1260.0 | nM | 5.9 | Binding affinity to Trypanosoma cruzi Cruzain assessed as inhibition constant | 30282318 |
| Cathepsin S | IC50 | = | 1450.0 | nM | 5.84 | Inhibition of human recombinant cathepsin-S using Z-Val-Val-Arg-AMC as substrate... | 22984809 |
| Cathepsin B | IC50 | = | 1850.0 | nM | 5.73 | Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate pre... | 22984809 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22984809 | 10.1021/jm301119s | Hepatocyte | 4 |
| 22984809 | 10.1021/jm301119s | Canis familiaris | 3 |
| 22984809 | 10.1021/jm301119s | Rattus norvegicus | 3 |
| 22984809 | 10.1021/jm301119s | Plasma | 3 |
| 22984809 | 10.1021/jm301119s | No relevant target | 2 |
| 22984809 | 10.1021/jm301119s | Liver microsomes | 2 |
| 22984809 | 10.1021/jm301119s | Unchecked | 1 |
| 22984809 | 10.1021/jm301119s | ADMET | 1 |
| 22984809 | 10.1021/jm301119s | Procathepsin L | 1 |
| 22984809 | 10.1021/jm301119s | Cathepsin B | 1 |
| 22984809 | 10.1021/jm301119s | Cathepsin S | 1 |
| 22984809 | 10.1021/jm301119s | Cathepsin K | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
| 30282318 | 10.1016/j.ejmech.2018.08.079 | Cruzipain | 1 |
Data from ChEMBL 36 via Core Engine