Compound Detail
CHEMBL4212068
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Basic Information
| ChEMBL ID | CHEMBL4212068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIKUTIAECDVFLJ-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
6
PK Parameters
12
Publications
0
Known Names
Molecular Properties
355.4
MW (Da)
0.52
ALogP
8
HBA
4
HBD
159.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.43
Ki 1 meas. best 6.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 6.97 | 6.97 | 108.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 4.43 | 4.43 | 37100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 20.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 32.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 17.0 | mL.min-1.g-1 | Mus musculus |
| CL | 27.0 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 1.433 | hr | Homo sapiens |
| T1/2 | 1.667 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urokinase-type plasminogen activator | Ki | = | 108.0 | nM | 6.97 | Inhibition of human kidney uPA using Z-Gly-Gly-Arg-AMC as substrate measured ove... | 30130401 |
| HT-1080 | IC50 | = | 37100.0 | nM | 4.43 | Cytotoxicity against human HT1080 cells assessed as reduction in cell viability ... | 30130401 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33799173 | 10.1016/j.bmc.2021.116116 | ADMET | 6 |
| 33799173 | 10.1016/j.bmc.2021.116116 | No relevant target | 3 |
| 30130401 | 10.1021/acs.jmedchem.8b00838 | Urokinase-type plasminogen activator | 2 |
| 30130401 | 10.1021/acs.jmedchem.8b00838 | HepG2 | 1 |
| 30130401 | 10.1021/acs.jmedchem.8b00838 | MDA-MB-231 | 1 |
| 30130401 | 10.1021/acs.jmedchem.8b00838 | Trypsin | 1 |
| 30130401 | 10.1021/acs.jmedchem.8b00838 | HEK293 | 1 |
| 30130401 | 10.1021/acs.jmedchem.8b00838 | HT-1080 | 1 |
| 30130401 | 10.1021/acs.jmedchem.8b00838 | No relevant target | 1 |
| 30130401 | 10.1021/acs.jmedchem.8b00838 | Amiloride-sensitive sodium channel subunit alpha | 1 |
| 30130401 | 10.1021/acs.jmedchem.8b00838 | Amiloride-sensitive sodium channel subunit beta | 1 |
| 30130401 | 10.1021/acs.jmedchem.8b00838 | Amiloride-sensitive sodium channel subunit gamma | 1 |
Data from ChEMBL 36 via Core Engine