Compound Detail
CHEMBL1824296
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COc1cc2c(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)ncnc2cc1OCCN1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL1824296 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTDRCAMYCRTQHC-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
562.6
MW (Da)
5.07
ALogP
10
HBA
2
HBD
133.1
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 7.47
IC50 1 meas. best 6.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | Kd | 7.47 | 6.95 | 34.0 | 2 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 6.78 | 6.78 | 165.0 | 1 |
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | Kd | 6.43 | 6.43 | 375.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 27006.24 | ng.hr.mL-1 | Mus musculus |
| F | 52.0 | % | 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 | = | 34.0 | nM | 7.47 | Binding affinity to BRAF V600E mutant | 21807507 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 165.0 | nM | 6.78 | Inhibition of BRAF V600E mutant-dependent MEK phosphorylation in A375 cells | 21807507 |
| Serine/threonine-protein kinase B-raf | Kd | = | 375.0 | nM | 6.43 | Competition Binding Assay: Competition binding assays used herein were developed... | - |
| 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 |
|---|---|---|---|
| 21807507 | 10.1016/j.bmcl.2011.07.019 | Mus musculus | 6 |
| 21807507 | 10.1016/j.bmcl.2011.07.019 | Serine/threonine-protein kinase B-raf | 2 |
| 21807507 | 10.1016/j.bmcl.2011.07.019 | COLO 205 | 2 |
| 21807507 | 10.1016/j.bmcl.2011.07.019 | Rattus norvegicus | 1 |
| 21807507 | 10.1016/j.bmcl.2011.07.019 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine