Compound Detail
CHEMBL402378
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N=C(N)N1CCC[C@@H](C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccccc2Cl)C(=O)c2nccs2)C1
Basic Information
| ChEMBL ID | CHEMBL402378 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTVGDUDNNKYLJB-SAAIGDAKSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
678.3
MW (Da)
3.37
ALogP
7
HBA
3
HBD
152.8
PSA (Ų)
0.14
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.01
Ki 1 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Trypsin CHEMBL2095204 | IC50 | 5.01 | 5.01 | 9700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 1.2 | nM | 8.92 | Inhibition of human alpha-thrombin | 18053726 |
| Trypsin | IC50 | = | 9700.0 | nM | 5.01 | Inhibition of human trypsin | 18053726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18053726 | 10.1016/j.bmc.2007.11.015 | Prothrombin | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Trypsin | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine