Compound Detail
CHEMBL356065
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CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCN(C(=N)N)CC1
Basic Information
| ChEMBL ID | CHEMBL356065 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCVAQBJLJIKTFJ-MOPGFXCFSA-N |
2
Targets
3
Activities
3
Assay Types
14
PK Parameters
10
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
-0.14
ALogP
5
HBA
4
HBD
148.7
PSA (Ų)
0.30
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.34
Kd 1 meas. best 8.43
Ki 1 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | Kd | 8.43 | 8.43 | 3.7 | 1 |
| Prothrombin CHEMBL204 | Ki | 8.09 | 8.09 | 8.2 | 1 |
| Prothrombin CHEMBL204 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.4 | mL.min-1.kg-1 | Cercopithecidae |
| CL | 13.4 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 5600.0 | nM | Cercopithecidae |
| Cmax | 3000.0 | nM | Canis lupus familiaris |
| F | 17.0 | % | Cercopithecidae |
| F | 15.0 | % | Canis lupus familiaris |
| MRT | 1.8 | hr | Cercopithecidae |
| MRT | 1.1 | hr | Canis lupus familiaris |
| MRT | 6.0 | hr | Cercopithecidae |
| MRT | 4.0 | hr | Canis lupus familiaris |
| T1/2 | 6.4 | hr | Cercopithecidae |
| T1/2 | 9.0 | hr | Canis lupus familiaris |
| Tmax | 2.3 | hr | Cercopithecidae |
| Tmax | 0.6 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | Kd | = | 3.715 | nM | 8.43 | Inhibition of thrombin induced platelet aggregation was determined in human plas... | 11738570 |
| Prothrombin | Ki | = | 8.17 | nM | 8.09 | Competitive kinetic for human alpha thrombin inhibition Ki was determined | 11738570 |
| Prothrombin | IC50 | = | 46.0 | nM | 7.34 | In vitro inhibitory activity against hydrolysis of human alpha thrombin | 11738570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11738570 | 10.1016/s0960-894x(01)00667-9 | ADMET | 10 |
| 11738570 | 10.1016/s0960-894x(01)00667-9 | Canis familiaris | 6 |
| 11738570 | 10.1016/s0960-894x(01)00667-9 | Monkey | 6 |
| 11738570 | 10.1016/s0960-894x(01)00667-9 | Prothrombin | 2 |
| 11738570 | 10.1016/s0960-894x(01)00667-9 | Homo sapiens | 2 |
| 11738570 | 10.1016/s0960-894x(01)00667-9 | Mus musculus | 2 |
| 11738570 | 10.1016/s0960-894x(01)00667-9 | Serine protease 1 | 1 |
| 11738570 | 10.1016/s0960-894x(01)00667-9 | Coagulation factor X | 1 |
| 11738570 | 10.1016/s0960-894x(01)00667-9 | Plasminogen | 1 |
| 11738570 | 10.1016/s0960-894x(01)00667-9 | Tissue-type plasminogen activator | 1 |
Data from ChEMBL 36 via Core Engine