Compound Detail
CHEMBL402843
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C[C@H]1C(=O)N(CCCc2ccccc2)CC(=O)N1CC(=O)N[C@@H](C[C@@H]1CCCN(C(=N)N)C1)C(=O)c1nccs1
Basic Information
| ChEMBL ID | CHEMBL402843 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWOJWBTVEOHVDZ-BVSLBCMMSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
567.7
MW (Da)
1.50
ALogP
7
HBA
3
HBD
152.8
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.12
Ki 2 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 7.19 | 7.19 | 65.0 | 2 |
| Prothrombin CHEMBL204 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
| Serine protease 1 CHEMBL209 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
| Trypsin CHEMBL2095204 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 65.0 | nM | 7.19 | Binding affinity against thrombin | 10498196 |
| Prothrombin | Ki | = | 65.0 | nM | 7.19 | Inhibition of human alpha-thrombin | 18053726 |
| Prothrombin | IC50 | = | 760.0 | nM | 6.12 | Inhibitory activity against human thrombin | 10498196 |
| Serine protease 1 | IC50 | = | 24000.0 | nM | 4.62 | Inhibitory activity against human trypsin | 10498196 |
| Trypsin | IC50 | = | 24000.0 | nM | 4.62 | Inhibition of human trypsin | 18053726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10498196 | 10.1016/s0960-894x(99)00418-7 | Prothrombin | 2 |
| 10498196 | 10.1016/s0960-894x(99)00418-7 | Serine protease 1 | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Prothrombin | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine