Compound Detail
CHEMBL3398613
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NCC12CCC(C(=O)N[C@@H](Cc3ccccc3)c3nc(-c4ccc5c(N)n[nH]c5c4)c(Cl)[nH]3)(CC1)CC2
Basic Information
| ChEMBL ID | CHEMBL3398613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCGNYZUHWDBIJK-KXJCJMOQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
518.1
MW (Da)
4.89
ALogP
5
HBA
5
HBD
138.5
PSA (Ų)
0.24
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 8.83 | 8.83 | 1.5 | 1 |
| Trypsin CHEMBL2095204 | Ki | 5.98 | 5.98 | 1040.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 1.49 | nM | 8.83 | Inhibition of human coagulation factor 11a at 25 degC | 25728130 |
| Trypsin | Ki | = | 1040.0 | nM | 5.98 | Inhibition of human trypsin at 25 degC | 25728130 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Coagulation factor XI | 1 |
| 25728130 | 10.1016/j.bmcl.2015.01.028 | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine