Compound Detail
CHEMBL75084
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N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL75084 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWXVAXFBBBGUFA-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
515.0
MW (Da)
3.82
ALogP
6
HBA
4
HBD
125.9
PSA (Ų)
0.19
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 6.82 | 6.8067 | 150.0 | 3 |
| Serine protease 1 CHEMBL209 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
| Coagulation factor VII/tissue factor CHEMBL2095194 | IC50 | 6.2 | 6.2 | 630.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 150.0 | nM | 6.82 | Inhibitory activity against Thrombin | 12824026 |
| Prothrombin | IC50 | = | 160.0 | nM | 6.8 | Inhibitory activity against thrombin (IIa) was determined | 12954058 |
| Prothrombin | IC50 | = | 160.0 | nM | 6.8 | Inhibition of human thrombin using H-D-phenylalanyl-L-pipecolyl-L-arginine-p-nit... | 29407959 |
| Serine protease 1 | IC50 | = | 240.0 | nM | 6.62 | Inhibitory activity against trypsin | 12824026 |
| Unchecked | IC50 | = | 620.0 | nM | 6.21 | Inhibitory activity against TF/VIIa complex | 12824026 |
| Coagulation factor VII/tissue factor | IC50 | = | 630.0 | nM | 6.2 | Inhibitory activity against tissue coagulation factor VII complex was determined... | 12954058 |
| Coagulation factor VII/tissue factor | IC50 | = | 630.0 | nM | 6.2 | Inhibition of recombinant soluble tissue factor (unknown origin)/recombinant hum... | 29407959 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12954058 | 10.1021/jm030131l | Coagulation factor VII/tissue factor | 1 |
| 12954058 | 10.1021/jm030131l | Prothrombin | 1 |
| 12954058 | 10.1021/jm030131l | Unchecked | 1 |
| 12824026 | 10.1016/s0960-894x(03)00410-4 | Unchecked | 1 |
| 12824026 | 10.1016/s0960-894x(03)00410-4 | Prothrombin | 1 |
| 12824026 | 10.1016/s0960-894x(03)00410-4 | Serine protease 1 | 1 |
| 29407959 | 10.1016/j.ejmech.2018.01.067 | Prothrombin | 1 |
| 29407959 | 10.1016/j.ejmech.2018.01.067 | Coagulation factor VII/tissue factor | 1 |
Data from ChEMBL 36 via Core Engine