Compound Detail
CHEMBL4513513
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c1)c(C)n2C
Basic Information
| ChEMBL ID | CHEMBL4513513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBGQARCINUDNPF-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
9
PK Parameters
4
Publications
0
Known Names
Molecular Properties
547.6
MW (Da)
6.53
ALogP
6
HBA
2
HBD
101.9
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.22
Kd 1 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase receptor UFO CHEMBL4895 | Kd | 8.92 | 8.92 | 1.2 | 1 |
| Tyrosine-protein kinase receptor UFO CHEMBL4895 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3029.6 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 505.7 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 13.83 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 222.25 | nM | Rattus norvegicus |
| Cmax | 5314.19 | nM | Rattus norvegicus |
| F | 1.2 | % | Rattus norvegicus |
| T1/2 | 0.87 | hr | Rattus norvegicus |
| T1/2 | 3.72 | hr | Rattus norvegicus |
| Tmax | 0.67 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase receptor UFO | Kd | = | 1.2 | nM | 8.92 | Binding affinity to human AXL by active site dependent completion binding assay | 27379978 |
| Tyrosine-protein kinase receptor UFO | IC50 | = | 6.0 | nM | 8.22 | Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-... | 27379978 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27379978 | 10.1021/acs.jmedchem.6b00608 | ADMET | 9 |
| 27379978 | 10.1021/acs.jmedchem.6b00608 | MDA-MB-231 | 4 |
| 27379978 | 10.1021/acs.jmedchem.6b00608 | Tyrosine-protein kinase receptor UFO | 4 |
| 27379978 | 10.1021/acs.jmedchem.6b00608 | 4T1 | 2 |
Data from ChEMBL 36 via Core Engine