Compound Detail
CHEMBL3623138
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Basic Information
| ChEMBL ID | CHEMBL3623138 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYXCIBJXJYBWPX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
26
PK Parameters
10
Publications
0
Known Names
Molecular Properties
405.4
MW (Da)
2.37
ALogP
5
HBA
2
HBD
101.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HUVEC CHEMBL613979 | IC50 | 10.24 | 10.24 | 0.1 | 1 |
| Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2148.78 | ng.hr.mL-1 | Mus musculus |
| AUC | 4865.16 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 8514.03 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 7.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 13.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 19.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 7.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 8.9 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 2700.0 | nM | Mus musculus |
| Cmax | 1400.0 | nM | Mus musculus |
| Cmax | 4000.0 | nM | Rattus norvegicus |
| Cmax | 1500.0 | nM | Rattus norvegicus |
| Cmax | 3900.0 | nM | Canis lupus familiaris |
| Cmax | 1200.0 | nM | Canis lupus familiaris |
| F | 47.0 | % | Mus musculus |
| F | 40.0 | % | Rattus norvegicus |
| F | 37.0 | % | Canis lupus familiaris |
| T1/2 | 1.5 | hr | Mus musculus |
| T1/2 | 3.4 | hr | Rattus norvegicus |
| T1/2 | 1.8 | hr | Canis lupus familiaris |
| Tmax | 1.0 | hr | Mus musculus |
| Tmax | 4.0 | hr | Rattus norvegicus |
| Tmax | 1.7 | hr | Canis lupus familiaris |
| Vd | 1.6 | L.kg-1 | Mus musculus |
| Vd | 1.2 | L.kg-1 | Rattus norvegicus |
| Vd | 1.1 | L.kg-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HUVEC | IC50 | = | 0.057 | nM | 10.24 | Anti-angiogenesis activity in HUVEC assessed as inhibition of cell migration | 26288693 |
| Mitogen-activated protein kinase kinase kinase kinase 4 | IC50 | = | 3.7 | nM | 8.43 | Inhibition of MAP4K4 (unknown origin) by Z'LYTE assay | 26288693 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26288693 | 10.1021/acsmedchemlett.5b00174 | Mus musculus | 11 |
| 26288693 | 10.1021/acsmedchemlett.5b00174 | Rattus norvegicus | 8 |
| 26288693 | 10.1021/acsmedchemlett.5b00174 | Canis familiaris | 8 |
| 26288693 | 10.1021/acsmedchemlett.5b00174 | MDCK | 2 |
| 26288693 | 10.1021/acsmedchemlett.5b00174 | Plasma | 2 |
| 26288693 | 10.1021/acsmedchemlett.5b00174 | Mitogen-activated protein kinase kinase kinase kinase 4 | 1 |
| 26288693 | 10.1021/acsmedchemlett.5b00174 | HUVEC | 1 |
| 26288693 | 10.1021/acsmedchemlett.5b00174 | Liver microsome | 1 |
| 26288693 | 10.1021/acsmedchemlett.5b00174 | Liver | 1 |
| 26288693 | 10.1021/acsmedchemlett.5b00174 | Brain | 1 |
Data from ChEMBL 36 via Core Engine