Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4104171

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccc(C)c4)c3F)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4104171
Phase Preclinical
Structure Type MOL
InChI Key AZZZFBSFJTZBGI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
3.75
ALogP
5
HBA
2
HBD
97.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16F2N4O3S
MW 454.46
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.92

Activity Summary

IC50 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 20
CHEMBL3886
 IC50 7.92 7.92 12.1 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 = 12.1 nM 7.92 Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed ... 28586211

Literature References

PubMed DOI Target Context # Activities
28586211 10.1021/acs.jmedchem.7b00572 Serine/threonine-protein kinase B-raf 2
28586211 10.1021/acs.jmedchem.7b00572 Mitogen-activated protein kinase kinase kinase 20 1

Data from ChEMBL 36 via Core Engine