Compound Detail
CHEMBL3660187
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N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@H](NS(=O)(=O)Cc2ccccc2)c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3660187 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQJXMSPBOZFQJJ-URLMMPGGSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
604.8
MW (Da)
2.71
ALogP
6
HBA
6
HBD
166.3
PSA (Ų)
0.12
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasminogen CHEMBL1801 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Vitamin K-dependent protein C CHEMBL4444 | Ki | 6.68 | 6.68 | 210.0 | 1 |
| Coagulation factor XI CHEMBL2820 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
| Transcription initiation factor IIA subunit 1 CHEMBL4832 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasminogen | Ki | = | 2.2 | nM | 8.66 | Inhibition Assay: The inhibitory effect for the individual enzymes was determine... | - |
| Plasma kallikrein | Ki | = | 20.0 | nM | 7.7 | Inhibition Assay: The inhibitory effect for the individual enzymes was determine... | - |
| Unchecked | Ki | = | 20.0 | nM | 7.7 | Inhibition Assay: The inhibitory effect for the individual enzymes was determine... | - |
| Vitamin K-dependent protein C | Ki | = | 210.0 | nM | 6.68 | Inhibition Assay: Inhibition of human aPC was determined by the method described... | - |
| Coagulation factor XI | Ki | = | 1000.0 | nM | 6.0 | Inhibition Assay: Inhibition of human FXIa was determined by the method describe... | - |
| Coagulation factor X | Ki | = | 1600.0 | nM | 5.8 | Inhibition Assay: Inhibition of human FXa was determined by the method described... | - |
| Transcription initiation factor IIA subunit 1 | Ki | = | 1700.0 | nM | 5.77 | Inhibition Assay: Inhibition of human FIIa was determined by the method describe... | - |
Data from ChEMBL 36 via Core Engine