Compound Detail
CHEMBL100095
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Basic Information
| ChEMBL ID | CHEMBL100095 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFBQUZAMAXVHFV-GOTSBHOMSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
454.6
MW (Da)
3.66
ALogP
5
HBA
2
HBD
93.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.22
IC50 2 meas. best 5.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | Ki | 6.22 | 6.22 | 607.0 | 1 |
| Cathepsin S CHEMBL2954 | Ki | 5.71 | 5.71 | 1960.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.25 | 5.2 | 5597.0 | 2 |
| Procathepsin L CHEMBL3837 | Ki | 4.65 | 4.65 | 22300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | Ki | = | 607.0 | nM | 6.22 | Binding affinity against cathepsin K | 12270170 |
| Cathepsin S | Ki | = | 1960.0 | nM | 5.71 | Binding affinity of compound was evaluated against cathepsin S. | 12270170 |
| Unchecked | IC50 | = | 5597.0 | nM | 5.25 | Inhibition of Plasmodium falciparum recombinant falcipain-3 | 20979352 |
| Unchecked | IC50 | = | 7149.5 | nM | 5.15 | Inhibition of Plasmodium falciparum recombinant falcipain-2 | 20979352 |
| Procathepsin L | Ki | = | 22300.0 | nM | 4.65 | Binding affinity of compound was evaluated against cathepsin L. | 12270170 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20979352 | 10.1021/jm1009567 | Unchecked | 2 |
| 12270170 | 10.1016/s0960-894x(02)00611-x | Cathepsin K | 1 |
| 12270170 | 10.1016/s0960-894x(02)00611-x | Procathepsin L | 1 |
| 12270170 | 10.1016/s0960-894x(02)00611-x | Cathepsin S | 1 |
| 12270170 | 10.1016/s0960-894x(02)00611-x | Cathepsin B | 1 |
| 20979352 | 10.1021/jm1009567 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine