Compound Detail
CHEMBL4217043
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Basic Information
| ChEMBL ID | CHEMBL4217043 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WREBDSFOSWCPIS-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
17
PK Parameters
20
Publications
0
Known Names
Molecular Properties
385.4
MW (Da)
0.53
ALogP
9
HBA
4
HBD
169.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.41
Ki 2 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urokinase-type plasminogen activator CHEMBL3286 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 7.28 | 7.28 | 53.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL1075311 | Ki | 5.79 | 5.79 | 1611.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 4.35 | 4.35 | 44800.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.24 | 4.24 | 57300.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.13 | 4.13 | 74900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 423.97 | ng.hr.mL-1 | Mus musculus |
| AUC | 423.97 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 41.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 92.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 47.0 | mL.min-1.g-1 | Mus musculus |
| CL | 106.0 | mL.min-1.g-1 | Mus musculus |
| CL | 88.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 65.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 86.3 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 52.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.8 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 45.2 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 5.0 | % | Mus musculus |
| T1/2 | 0.7167 | hr | Homo sapiens |
| T1/2 | 0.6167 | hr | Mus musculus |
| T1/2 | 7.4 | hr | Mus musculus |
| T1/2 | 6.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urokinase-type plasminogen activator | IC50 | = | 39.0 | nM | 7.41 | Inhibition of human kidney uPA using chromogenic H-D-Ile-L-Pro-L-Arg-p-nitoranil... | 30130401 |
| Urokinase-type plasminogen activator | Ki | = | 53.0 | nM | 7.28 | Inhibition of human kidney uPA using Z-Gly-Gly-Arg-AMC as substrate measured ove... | 30130401 |
| Urokinase-type plasminogen activator | Ki | = | 1611.0 | nM | 5.79 | Inhibition of mouse uPA using Z-Gly-Gly-Arg-AMC as substrate after 15 mins by fl... | 30130401 |
| Unchecked | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of Cav1.2beta (unknown origin) expressed in HEK293 cells incubated fo... | 33799173 |
| HT-1080 | IC50 | = | 44800.0 | nM | 4.35 | Cytotoxicity against human HT1080 cells assessed as reduction in cell viability ... | 30130401 |
| HepG2 | IC50 | = | 57300.0 | nM | 4.24 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... | 30130401 |
| HEK293 | IC50 | = | 74900.0 | nM | 4.13 | Cytotoxicity against HEK293 cells assessed as reduction in cell viability after ... | 30130401 |
Literature References
Data from ChEMBL 36 via Core Engine