Compound Detail
CHEMBL7642
RWJ-58259 Enter ChEMBL ID:
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NCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)nn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL7642 |
| Name | RWJ-58259 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEDDGIDZMJSBEW-PXLJZGITSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
791.7
MW (Da)
6.15
ALogP
7
HBA
5
HBD
146.4
PSA (Ų)
0.09
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Kd 1 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 1 CHEMBL3974 | Kd | 9.82 | 9.82 | 0.1 | 1 |
| Proteinase-activated receptor 1 CHEMBL3974 | IC50 | 8.3 | 8.0 | 5.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 1 | Kd | = | 0.15 | nM | 9.82 | Binding Affinity of ligand against Protease-activated Receptor (PAR-1) using [3H... | 11297447 |
| Proteinase-activated receptor 1 | IC50 | = | 5.0 | nM | 8.3 | Antagonist activity at PAR1 in human MDA-MB-231 cells assessed as inhibition of ... | 30655958 |
| Proteinase-activated receptor 1 | IC50 | = | 20.0 | nM | 7.7 | Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of TFL... | 30655958 |
| Unchecked | IC50 | = | 110.0 | nM | 6.96 | In vitro antagonist activity against SFLLRN-NH2 induced gel-filtered platelet (G... | 11297447 |
| Prothrombin | IC50 | = | 370.0 | nM | 6.43 | In vitro antagonist activity against Thrombin induced gel-filtered platelet (GFP... | 11297447 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11297447 | 10.1021/jm000506s | Unchecked | 3 |
| 30655958 | 10.1021/acsmedchemlett.8b00538 | Proteinase-activated receptor 1 | 2 |
| 11297447 | 10.1021/jm000506s | Prothrombin | 1 |
| 11297447 | 10.1021/jm000506s | Collagenase | 1 |
| 11297447 | 10.1021/jm000506s | Proteinase-activated receptor 1 | 1 |
| 11297447 | 10.1021/jm000506s | NON-PROTEIN TARGET | 1 |
| 23123726 | 10.1016/j.ejmech.2012.10.015 | Proteinase-activated receptor 1 | 1 |
| 24158013 | 10.1016/j.ejmech.2013.09.058 | Proteinase-activated receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine