Compound Detail
CHEMBL3787458
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O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CC=NN1C(=O)[C@H](O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3787458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWVQLZBMUDQUPM-ZWKOTPCHSA-N |
5
Targets
6
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
439.9
MW (Da)
1.25
ALogP
8
HBA
2
HBD
125.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Plasma CHEMBL613652 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.08 | 6.02 | 840.0 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 15.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 21.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 60.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 8.0 | nM | 8.1 | Inhibition of human alpha thrombin after 40 mins using S-2366 chromogenic substr... | - |
| Plasma | IC50 | = | 18.0 | nM | 7.75 | Anticoagulant activity in rat citrated plasma assessed as thrombin clotting time... | - |
| Rattus norvegicus | IC50 | = | 120.0 | nM | 6.92 | Anticoagulant activity in rat plasma assessed as inhibition of venous thrombosis | - |
| NON-PROTEIN TARGET | IC50 | = | 840.0 | nM | 6.08 | Anticoagulant activity in human citrated plasma assessed as concentration requir... | - |
| NON-PROTEIN TARGET | IC50 | = | 1100.0 | nM | 5.96 | Anticoagulant activity in rat plasma assessed as concentration required to doubl... | - |
| Cytochrome P450 3A4 | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of human CYP3A4 by HPLC analysis | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C5MD00479A | Rattus norvegicus | 3 |
| - | 10.1039/C5MD00479A | NON-PROTEIN TARGET | 2 |
| - | 10.1039/C5MD00479A | Liver microsome | 2 |
| - | 10.1039/C5MD00479A | Unchecked | 1 |
| - | 10.1039/C5MD00479A | ADMET | 1 |
| - | 10.1039/C5MD00479A | Plasma | 1 |
| - | 10.1039/C5MD00479A | Cytochrome P450 3A4 | 1 |
| - | 10.1039/C5MD00479A | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine