Compound Detail
CHEMBL2331621
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CC(C)c1nc(-c2ccc(F)c(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(NCCS(C)(=O)=O)n2)s1
Basic Information
| ChEMBL ID | CHEMBL2331621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXROLIFHEXWTST-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
611.7
MW (Da)
5.07
ALogP
9
HBA
2
HBD
131.0
PSA (Ų)
0.25
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.89 | 7.74 | 12.9 | 4 |
| SK-MEL-28 CHEMBL614919 | IC50 | 6.58 | 6.58 | 266.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 56.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 13.0 | mL.min-1.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 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of N-terminal His tagged B-Raf V600E mutant (unknown origin) expresse... | 24900673 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 13.0 | nM | 7.89 | Inhibition of B-Raf V600E mutant (unknown origin) using fluorescein-MAP2K1 as su... | 30108894 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 12.88 | nM | 7.89 | Inhibition of B-Raf V600E mutant (unknown origin) using fluorescein-MAP2K1 as su... | 30108894 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 51.0 | nM | 7.29 | Inhibition of B-Raf V600E mutant in human SK-MEL-28 cells assessed as decrease i... | 24900673 |
| SK-MEL-28 | IC50 | = | 266.0 | nM | 6.58 | Inhibition of B-Raf V600E mutant-driven SK-MEL-28 cell proliferation after 72 hr... | 24900673 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108894 | 10.1039/C7MD00229G | Serine/threonine-protein kinase B-raf | 3 |
| 24900673 | 10.1021/ml4000063 | Canis familiaris | 2 |
| 24900673 | 10.1021/ml4000063 | Rattus norvegicus | 2 |
| 24900673 | 10.1021/ml4000063 | Serine/threonine-protein kinase B-raf | 2 |
| 24900673 | 10.1021/ml4000063 | ADMET | 1 |
| 24900673 | 10.1021/ml4000063 | SK-MEL-28 | 1 |
Data from ChEMBL 36 via Core Engine