Compound Detail
CHEMBL2419745
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N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)s1
Basic Information
| ChEMBL ID | CHEMBL2419745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIHPYGVYKSQDLA-OFVILXPXSA-N |
5
Targets
9
Activities
3
Assay Types
9
PK Parameters
11
Publications
0
Known Names
Molecular Properties
533.6
MW (Da)
2.51
ALogP
6
HBA
5
HBD
148.6
PSA (Ų)
0.19
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 10.7
IC50 3 meas. best 8.68
Kd 1 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 10.7 | 10.7 | 0.0 | 1 |
| Prothrombin CHEMBL204 | Kd | 9.74 | 9.74 | 0.2 | 1 |
| Trypsin CHEMBL2095204 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Prothrombin CHEMBL204 | IC50 | 8.68 | 8.26 | 2.1 | 3 |
| Tissue-type plasminogen activator CHEMBL1873 | Ki | 6.95 | 6.95 | 113.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.65 | 5.65 | 2250.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 5.13 | 5.13 | 7430.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 12150.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 9266.67 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 12929.82 | nM | Canis lupus familiaris |
| Cmax | 5434.27 | nM | Rattus norvegicus |
| F | 40.0 | % | Canis lupus familiaris |
| F | 30.0 | % | Rattus norvegicus |
| F | 43.0 | % | Canis lupus familiaris |
| F | 30.0 | % | Rattus norvegicus |
| F | 15.0 | % | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.02 | nM | 10.7 | Inhibition of human thrombin | 23899618 |
| Prothrombin | Kd | = | 0.18 | nM | 9.74 | Binding affinity to thrombin (unknown origin) by surface plasmon resonance analy... | 23899618 |
| Trypsin | Ki | = | 0.3 | nM | 9.52 | Inhibition of human trypsin | 23899618 |
| Prothrombin | IC50 | = | 2.1 | nM | 8.68 | Inhibition of free thrombin (unknown origin) using S2238 as substrate | 23899618 |
| Prothrombin | IC50 | = | 5.0 | nM | 8.3 | Inhibition of plasma clot-bound thrombin (unknown origin) using S2238 as substra... | 23899618 |
| Prothrombin | IC50 | = | 16.0 | nM | 7.8 | Inhibition of thrombin (unknown origin) assessed as fibrin clot formation | 23899618 |
| Tissue-type plasminogen activator | Ki | = | 113.0 | nM | 6.95 | Inhibition of human t-PA | 23899618 |
| Coagulation factor X | Ki | = | 2250.0 | nM | 5.65 | Inhibition of human factor 10a | 23899618 |
| Plasminogen | Ki | = | 7430.0 | nM | 5.13 | Inhibition of human plasmin | 23899618 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23899618 | 10.1016/j.bmcl.2013.07.008 | Plasma | 33 |
| 23899618 | 10.1016/j.bmcl.2013.07.008 | Rattus norvegicus | 27 |
| 23899618 | 10.1016/j.bmcl.2013.07.008 | Prothrombin | 7 |
| 23899618 | 10.1016/j.bmcl.2013.07.008 | No relevant target | 5 |
| 23899618 | 10.1016/j.bmcl.2013.07.008 | Unchecked | 4 |
| 23899618 | 10.1016/j.bmcl.2013.07.008 | Canis familiaris | 4 |
| 23899618 | 10.1016/j.bmcl.2013.07.008 | Tissue-type plasminogen activator | 1 |
| 23899618 | 10.1016/j.bmcl.2013.07.008 | Plasminogen | 1 |
| 23899618 | 10.1016/j.bmcl.2013.07.008 | Trypsin | 1 |
| 23899618 | 10.1016/j.bmcl.2013.07.008 | Coagulation factor X | 1 |
| 23899618 | 10.1016/j.bmcl.2013.07.008 | Rhesus monkey | 1 |
Data from ChEMBL 36 via Core Engine