Compound Detail
CHEMBL1808262
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CC(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1
Basic Information
| ChEMBL ID | CHEMBL1808262 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEUDFMRQSRTMSH-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
10
PK Parameters
20
Publications
0
Known Names
Molecular Properties
667.7
MW (Da)
6.58
ALogP
10
HBA
2
HBD
122.2
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.3
EC50 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 9.3 | 8.4533 | 0.5 | 3 |
| SK-MEL-28 CHEMBL614919 | EC50 | 8.1 | 8.1 | 8.0 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | EC50 | 7.96 | 7.96 | 11.0 | 1 |
| SK-MEL-28 CHEMBL614919 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 39.0 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 38.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 9.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 8.0 | mL.min-1.g-1 | Macaca mulatta |
| CL | 53.0 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 9.0 | mL.min-1.g-1 | Rattus norvegicus |
| F | 5.0 | % | Macaca mulatta |
| F | 10.0 | % | Canis lupus familiaris |
| F | 85.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 0.5 | nM | 9.3 | Inhibition of B-Raf V600E mutant | 21733693 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 3.8 | nM | 8.42 | Inhibition of N-terminal His tagged B-Raf V600E mutant (unknown origin) expresse... | 24900673 |
| SK-MEL-28 | EC50 | = | 8.0 | nM | 8.1 | Antiproliferative activity against human SK-MEL-28 cells expressing B-Raf V600E ... | 21733693 |
| Serine/threonine-protein kinase B-raf | EC50 | = | 11.0 | nM | 7.96 | Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as reduction ... | 21733693 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 23.0 | nM | 7.64 | Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as decrease i... | 24900673 |
| SK-MEL-28 | IC50 | = | 48.0 | nM | 7.32 | Inhibition of B-Raf V600E mutant-driven SK-MEL-28 cell proliferation after 72 hr... | 24900673 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900673 | 10.1021/ml4000063 | Rhesus monkey | 3 |
| 24900673 | 10.1021/ml4000063 | Canis familiaris | 3 |
| 24900673 | 10.1021/ml4000063 | Rattus norvegicus | 3 |
| 21733693 | 10.1016/j.bmcl.2011.06.021 | Serine/threonine-protein kinase B-raf | 2 |
| 24900673 | 10.1021/ml4000063 | ADMET | 2 |
| 24900673 | 10.1021/ml4000063 | Serine/threonine-protein kinase B-raf | 2 |
| - | 10.6019/CHEMBL3988181 | Unchecked | 1 |
| 30108900 | 10.1039/C7MD00510E | Serine/threonine-protein kinase Nek11 | 1 |
| 30108900 | 10.1039/C7MD00510E | Serine/threonine-protein kinase Nek10 | 1 |
| 30108900 | 10.1039/C7MD00510E | Serine/threonine-protein kinase Nek9 | 1 |
| 30108900 | 10.1039/C7MD00510E | Serine/threonine-protein kinase Nek7 | 1 |
| 30108900 | 10.1039/C7MD00510E | Serine/threonine-protein kinase Nek6 | 1 |
| 30108900 | 10.1039/C7MD00510E | Serine/threonine-protein kinase Nek5 | 1 |
| 30108900 | 10.1039/C7MD00510E | Serine/threonine-protein kinase Nek4 | 1 |
| 30108900 | 10.1039/C7MD00510E | Serine/threonine-protein kinase Nek3 | 1 |
| 30108900 | 10.1039/C7MD00510E | Serine/threonine-protein kinase Nek2 | 1 |
| 30108900 | 10.1039/C7MD00510E | Serine/threonine-protein kinase Nek1 | 1 |
| 21733693 | 10.1016/j.bmcl.2011.06.021 | Liver microsomes | 1 |
| 24900673 | 10.1021/ml4000063 | SK-MEL-28 | 1 |
| 24900673 | 10.1021/ml4000063 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine