Compound Detail
CHEMBL5083036
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O=S(=O)(NCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL5083036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDYJBUHNTGURQT-UHFFFAOYSA-N |
32
Targets
37
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
510.6
MW (Da)
3.75
ALogP
9
HBA
3
HBD
121.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 37 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 9.0 | 8.675 | 1.0 | 6 |
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| UACC-62 CHEMBL614610 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Malme-3M CHEMBL614021 | IC50 | 6.55 | 6.55 | 279.0 | 1 |
| M14 CHEMBL614317 | IC50 | 6.25 | 6.25 | 567.0 | 1 |
| UACC-257 CHEMBL612796 | IC50 | 6.25 | 6.25 | 568.0 | 1 |
| SK-MEL-28 CHEMBL614919 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 6.03 | 6.03 | 939.0 | 1 |
| Mitogen-activated protein kinase 11 CHEMBL3961 | IC50 | 5.92 | 5.92 | 1210.0 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 5.87 | 5.87 | 1350.0 | 1 |
| Panel melanoma (Carcinoma cell lines) CHEMBL612280 | IC50 | 5.83 | 5.83 | 1490.0 | 1 |
| SK-MEL-5 CHEMBL614922 | IC50 | 5.79 | 5.79 | 1610.0 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 5.7 | 5.7 | 1990.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 5.7 | 5.7 | 2010.0 | 1 |
| Panel leukemia (Carcinoma cell lines) CHEMBL614083 | IC50 | 5.55 | 5.55 | 2820.0 | 1 |
| NSCLC CHEMBL612554 | IC50 | 5.49 | 5.49 | 3260.0 | 1 |
| LOX IMVI CHEMBL614096 | IC50 | 5.39 | 5.39 | 4110.0 | 1 |
| Panel breast (Carcinoma cell lines) CHEMBL614362 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| SK-MEL-2 CHEMBL614917 | IC50 | 5.35 | 5.35 | 4490.0 | 1 |
| Homeodomain-interacting protein kinase 1 CHEMBL5427 | IC50 | 5.29 | 5.29 | 5130.0 | 1 |
| Panel renal (Carcinoma cell lines) CHEMBL612516 | IC50 | 5.27 | 5.27 | 5380.0 | 1 |
| Panel colon (Carcinoma cell lines) CHEMBL614467 | IC50 | 5.27 | 5.27 | 5420.0 | 1 |
| Panel prostate (Carcinoma cell lines) CHEMBL614692 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886 | IC50 | 5.12 | 5.12 | 7580.0 | 1 |
| Panel CNS (Carcinoma cell lines) CHEMBL614459 | IC50 | 5.12 | 5.12 | 7580.0 | 1 |
| BDNF/NT-3 growth factors receptor CHEMBL4898 | IC50 | 5.06 | 5.06 | 8710.0 | 1 |
| Serine/threonine-protein kinase/endoribonuclease IRE1 CHEMBL1163101 | IC50 | 5.02 | 5.02 | 9540.0 | 1 |
| Fibroblast growth factor receptor 1 CHEMBL3650 | IC50 | 5.02 | 5.02 | 9580.0 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 4.98 | 4.98 | 10370.0 | 1 |
| Panel ovarian (Carcinoma cell lines) CHEMBL615007 | IC50 | 4.85 | 4.85 | 14180.0 | 1 |
| BJ CHEMBL614358 | IC50 | 4.3 | 4.3 | 50620.0 | 1 |
| L132 CHEMBL613999 | IC50 | 4.28 | 4.28 | 52370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine