Compound Detail
CHEMBL133623
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N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCc3ccccc3)c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL133623 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | POBRKUJXLKRHCP-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
501.0
MW (Da)
3.78
ALogP
6
HBA
4
HBD
125.9
PSA (Ų)
0.21
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor VII/tissue factor CHEMBL2095194 | IC50 | 6.11 | 6.11 | 770.0 | 2 |
| Prothrombin CHEMBL204 | IC50 | 5.12 | 5.12 | 7630.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor VII/tissue factor | IC50 | = | 770.0 | nM | 6.11 | Inhibitory activity against tissue coagulation factor VII complex was determined... | 12954058 |
| Coagulation factor VII/tissue factor | IC50 | = | 770.0 | nM | 6.11 | Inhibition of recombinant soluble tissue factor (unknown origin)/recombinant hum... | 29407959 |
| Prothrombin | IC50 | = | 7630.0 | nM | 5.12 | Inhibitory activity against thrombin (IIa) was determined | 12954058 |
| Prothrombin | IC50 | = | 7630.0 | nM | 5.12 | Inhibition of human thrombin using H-D-phenylalanyl-L-pipecolyl-L-arginine-p-nit... | 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 |
| 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