Compound Detail
CHEMBL1824069
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
Basic Information
| ChEMBL ID | CHEMBL1824069 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FJUMAPNPNSYMAU-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
463.5
MW (Da)
5.37
ALogP
8
HBA
2
HBD
120.6
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.92
Kd 3 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | Kd | 7.14 | 7.14 | 73.0 | 2 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 6.92 | 6.92 | 121.0 | 2 |
| A-375 CHEMBL613859 | IC50 | 6.48 | 6.48 | 328.0 | 1 |
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | Kd | 6.43 | 6.43 | 375.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7879.33 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 7.3 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 11000.0 | nM | Rattus norvegicus |
| F | 49.0 | % | Rattus norvegicus |
| T1/2 | 19.2 | hr | Rattus norvegicus |
| Tmax | 0.8 | hr | Rattus norvegicus |
| Vd | 0.5 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | Kd | = | 73.0 | nM | 7.14 | Binding affinity to BRAF V600E mutant | 21807507 |
| Serine/threonine-protein kinase B-raf | Kd | = | 73.0 | nM | 7.14 | Inhibition of BRAF V600E mutant in human HEK293 cells after 1 hr by competition ... | 22168626 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 121.0 | nM | 6.92 | Inhibition of BRAF V600E mutant-dependent MEK phosphorylation in A375 cells | 21807507 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 121.0 | nM | 6.92 | Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human A375 cells... | 22168626 |
| A-375 | IC50 | = | 328.0 | nM | 6.48 | Cytotoxicity against human A375 cells expressing BRAF V600E mutant after 72 hrs ... | 22168626 |
| RAF proto-oncogene serine/threonine-protein kinase | Kd | = | 375.0 | nM | 6.43 | Competition Binding Assay: Competition binding assays used herein were developed... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22168626 | 10.1021/jm2009925 | Rattus norvegicus | 7 |
| 21807507 | 10.1016/j.bmcl.2011.07.019 | Serine/threonine-protein kinase B-raf | 2 |
| 22168626 | 10.1021/jm2009925 | Serine/threonine-protein kinase B-raf | 2 |
| 22168626 | 10.1021/jm2009925 | A-375 | 1 |
| 22168626 | 10.1021/jm2009925 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine