Compound Detail
CHEMBL414002
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N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Basic Information
| ChEMBL ID | CHEMBL414002 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | BZGZTAKGLPGMAV-ZWKOTPCHSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
608.8
MW (Da)
-1.06
ALogP
9
HBA
9
HBD
258.1
PSA (Ų)
0.04
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.89
Ki 1 meas. best 10.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 10.85 | 10.85 | 0.0 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 9.89 | 9.555 | 0.1 | 2 |
| Plasma kallikrein CHEMBL2000 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Coagulation factor XII CHEMBL2821 | IC50 | 7.3 | 7.3 | 50.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.014 | nM | 10.85 | Inhibition of human factor 10a | 18053726 |
| Coagulation factor X | IC50 | = | 0.13 | nM | 9.89 | Inhibition of factor 10a | 20503967 |
| Coagulation factor X | IC50 | = | 0.6 | nM | 9.22 | Inhibition of human factor 10a | 18053726 |
| Plasma kallikrein | IC50 | = | 14.0 | nM | 7.85 | Inhibition of kallikrein | 18053726 |
| Coagulation factor XII | IC50 | = | 50.0 | nM | 7.3 | Inhibition of factor 12a | 18053726 |
| Coagulation factor XII | IC50 | = | 50.0 | nM | 7.3 | Inhibition of human factor 12a using Z-D-Arg-Gly-Arg-pNA as substrate preincubat... | 32883641 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18053726 | 10.1016/j.bmc.2007.11.015 | Coagulation factor X | 2 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Coagulation factor XII | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Plasma kallikrein | 1 |
| 20503967 | 10.1021/jm100146h | Coagulation factor X | 1 |
| 32883641 | 10.1016/j.ejmech.2020.112753 | Coagulation factor XII | 1 |
Data from ChEMBL 36 via Core Engine