Compound Detail
CHEMBL5283675
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CC(=O)Nc1cc(-c2sc(C3CCN(C4CC4)CC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)ccn1
Basic Information
| ChEMBL ID | CHEMBL5283675 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXOCHOSJBRDQIZ-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
627.7
MW (Da)
6.39
ALogP
7
HBA
2
HBD
104.3
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A-375 CHEMBL613859 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 8.43 | 8.375 | 3.7 | 2 |
| COLO 205 CHEMBL614561 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| WM-115 CHEMBL1075611 | IC50 | 6.83 | 6.83 | 148.0 | 1 |
| SW1417 CHEMBL1075588 | IC50 | 6.68 | 6.68 | 208.0 | 1 |
| RKO CHEMBL614879 | IC50 | 5.64 | 5.64 | 2275.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A-375 | IC50 | = | 3.0 | nM | 8.52 | Antiproliferative activity against human A-375 cells incubated for 72 hrs by cel... | 32798788 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 3.7 | nM | 8.43 | Inhibition of B-Raf V600E mutant (unknown origin) incubated for 120 mins in pres... | 32798788 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 4.8 | nM | 8.32 | Inhibition of wild type B-Raf (unknown origin) incubated for 120 mins in presenc... | 32798788 |
| COLO 205 | IC50 | = | 5.0 | nM | 8.3 | Antiproliferative activity against human COLO 205 cells incubated for 72 hrs by ... | 32798788 |
| WM-115 | IC50 | = | 148.0 | nM | 6.83 | Antiproliferative activity against human WM-115 cells incubated for 72 hrs by ce... | 32798788 |
| SW1417 | IC50 | = | 208.0 | nM | 6.68 | Antiproliferative activity against human SW1417 cells incubated for 72 hrs by ce... | 32798788 |
| RKO | IC50 | = | 2275.0 | nM | 5.64 | Antiproliferative activity against human RKO cells incubated for 72 hrs by cellt... | 32798788 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32798788 | 10.1016/j.ejmech.2020.112675 | Serine/threonine-protein kinase B-raf | 2 |
| 32798788 | 10.1016/j.ejmech.2020.112675 | A-375 | 1 |
| 32798788 | 10.1016/j.ejmech.2020.112675 | WM-115 | 1 |
| 32798788 | 10.1016/j.ejmech.2020.112675 | COLO 205 | 1 |
| 32798788 | 10.1016/j.ejmech.2020.112675 | SW1417 | 1 |
| 32798788 | 10.1016/j.ejmech.2020.112675 | RKO | 1 |
Data from ChEMBL 36 via Core Engine