Compound Detail
CHEMBL431267
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N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1
Basic Information
| ChEMBL ID | CHEMBL431267 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMACGBWDDJLXNR-LBPRGKRZSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
480.0
MW (Da)
2.02
ALogP
7
HBA
4
HBD
149.5
PSA (Ų)
0.24
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.04 | 6.04 | 920.0 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | Ki | 5.57 | 5.57 | 2700.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 5.44 | 5.44 | 3600.0 | 1 |
| Vitamin K-dependent protein C CHEMBL4444 | Ki | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 1.5 | nM | 8.82 | Binding affinity against serine protease factor Xa (fXa) | 10509929 |
| Prothrombin | Ki | = | 920.0 | nM | 6.04 | Binding affinity against thrombin | 10509929 |
| Serine protease 1 | Ki | = | 1600.0 | nM | 5.8 | Binding affinity against trypsin | 10509929 |
| Tissue-type plasminogen activator | Ki | = | 2700.0 | nM | 5.57 | Binding affinity against tissue plasminogen activator (t-Pa) | 10509929 |
| Plasminogen | Ki | = | 3600.0 | nM | 5.44 | Binding affinity against plasmin | 10509929 |
| Vitamin K-dependent protein C | Ki | = | 11000.0 | nM | 4.96 | Binding affinity against activated protein C (APC) | 10509929 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10509929 | 10.1016/s0960-894x(99)00466-7 | Coagulation factor X | 1 |
| 10509929 | 10.1016/s0960-894x(99)00466-7 | Prothrombin | 1 |
| 10509929 | 10.1016/s0960-894x(99)00466-7 | Serine protease 1 | 1 |
| 10509929 | 10.1016/s0960-894x(99)00466-7 | Vitamin K-dependent protein C | 1 |
| 10509929 | 10.1016/s0960-894x(99)00466-7 | Plasminogen | 1 |
| 10509929 | 10.1016/s0960-894x(99)00466-7 | Tissue-type plasminogen activator | 1 |
Data from ChEMBL 36 via Core Engine