Compound Detail
CHEMBL4449013
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COc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5cccc(C(C)C)c5)c4F)nn3)cc12
Basic Information
| ChEMBL ID | CHEMBL4449013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDDZCQXKIJXMQN-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
525.5
MW (Da)
4.42
ALogP
8
HBA
2
HBD
127.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886 | IC50 | 8.16 | 8.16 | 6.9 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 20 | IC50 | = | 6.9 | nM | 8.16 | Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed ... | 31244114 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 190.0 | nM | 6.72 | Inhibition of recombinant human B-RAF V600E mutant using Ser/Thr3 as substrate a... | 31244114 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31244114 | 10.1021/acs.jmedchem.9b00664 | Serine/threonine-protein kinase B-raf | 1 |
| 31244114 | 10.1021/acs.jmedchem.9b00664 | Mitogen-activated protein kinase kinase kinase 20 | 1 |
Data from ChEMBL 36 via Core Engine