Compound Detail
CHEMBL3741603
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Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccc3C(F)(F)F)ccc21
Basic Information
| ChEMBL ID | CHEMBL3741603 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OGTZGJDNRMVVLA-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
538.5
MW (Da)
4.61
ALogP
6
HBA
4
HBD
137.3
PSA (Ų)
0.18
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 8.3 | 8.3 | 5.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 5.012 | nM | 8.3 | Inhibition of human thrombin preincubated for 10 mins using Ac-FVR-AMC as substr... | 26690913 |
| Prothrombin | IC50 | = | 4.96 | nM | 8.3 | Inhibition of human thrombin preincubated for 10 mins using Ac-FVR-AMC as substr... | 26690913 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26690913 | 10.1016/j.bmc.2015.11.025 | Prothrombin | 2 |
Data from ChEMBL 36 via Core Engine