Compound Detail
CHEMBL275946
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3ccc(F)cc3)c2c1)C(=O)NCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL275946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIGFAABVAZSDBH-UWXQCODUSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
759.9
MW (Da)
5.22
ALogP
6
HBA
7
HBD
169.4
PSA (Ų)
0.04
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.52
Kd 1 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 1 CHEMBL3974 | Kd | 9.15 | 9.15 | 0.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Collagenase CHEMBL2095216 | IC50 | 4.9 | 4.9 | 12700.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 4.88 | 4.88 | 13300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 1 | Kd | = | 0.7 | nM | 9.15 | Binding affinity against Protease-activated receptor (PAR-1) using [3H]-s-(p-F-P... | 11297447 |
| Unchecked | IC50 | = | 300.0 | nM | 6.52 | In vitro antagonist activity against SFLLRN-NH2 induced gel-filtered platelet (G... | 11297447 |
| Collagenase | IC50 | = | 12700.0 | nM | 4.9 | In vitro antagonist activity against collagenase induced gel-filtered platelet (... | 11297447 |
| Prothrombin | IC50 | = | 13300.0 | nM | 4.88 | In vitro antagonist activity against Thrombin induced gel-filtered platelet (GFP... | 11297447 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11297447 | 10.1021/jm000506s | Prothrombin | 1 |
| 11297447 | 10.1021/jm000506s | Unchecked | 1 |
| 11297447 | 10.1021/jm000506s | Collagenase | 1 |
| 11297447 | 10.1021/jm000506s | Proteinase-activated receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine