Compound Detail
CHEMBL1807711
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CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C(C)C)nc4-c4cccc(NS(=O)(=O)c5ccccc5)c4)n3)cn2)CC1
Basic Information
| ChEMBL ID | CHEMBL1807711 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSDZABHFZHOZNH-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
654.8
MW (Da)
6.00
ALogP
10
HBA
2
HBD
133.3
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.15
IC50 1 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 8.44 | 8.44 | 3.6 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | EC50 | 8.15 | 8.15 | 7.0 | 1 |
| SK-MEL-28 CHEMBL614919 | EC50 | 7.62 | 7.62 | 24.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 20.0 | mL.min-1.g-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 | IC50 | = | 3.6 | nM | 8.44 | Inhibition of B-Raf V600E mutant | 21733693 |
| Serine/threonine-protein kinase B-raf | EC50 | = | 7.0 | nM | 8.15 | Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as reduction ... | 21733693 |
| SK-MEL-28 | EC50 | = | 24.0 | nM | 7.62 | Antiproliferative activity against human SK-MEL-28 cells expressing B-Raf V600E ... | 21733693 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21733693 | 10.1016/j.bmcl.2011.06.021 | Serine/threonine-protein kinase B-raf | 2 |
| 21733693 | 10.1016/j.bmcl.2011.06.021 | Liver microsomes | 1 |
| 21733693 | 10.1016/j.bmcl.2011.06.021 | SK-MEL-28 | 1 |
Data from ChEMBL 36 via Core Engine