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Compound Detail

CHEMBL188381

GW806742X
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CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL188381
Name GW806742X
Phase Preclinical
Structure Type MOL
InChI Key SNRUTMWCDZHKKM-UHFFFAOYSA-N
8
Targets
13
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

573.6
MW (Da)
5.18
ALogP
8
HBA
4
HBD
151.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22F3N7O4S
MW 573.56
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.63

Activity Summary

Kd 10 meas. best 7.19
IC50 2 meas. best 8.7
EC50 1 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.7 8.7 2.0 1
HUVEC
CHEMBL613979
 IC50 8.3 8.3 5.0 1
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL5464
 Kd 7.19 7.19 64.0 2
Mixed lineage kinase domain-like protein
CHEMBL1938217
 Kd 6.28 5.9675 530.0 4
Receptor-interacting serine/threonine-protein kinase 3
CHEMBL1795199
 Kd 6.17 6.17 680.0 2
Jurkat
CHEMBL397
 EC50 5.73 5.73 1850.0 1
Mixed lineage kinase domain-like protein
CHEMBL5465354
 Kd 5.03 5.03 9300.0 1
Aurora kinase A
CHEMBL4722
 Kd 4.9 4.9 12461.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 2.0 nM 8.7 Inhibitory concentration against human VEGFR2 kinase 15990302
HUVEC IC50 = 5.0 nM 8.3 Inhibitory concentration against human umbilical vein endothelial cells (HUVECs)... 15990302
Receptor-interacting serine/threonine-protein kinase 1 Kd = 64.0 nM 7.19 Binding affinity to RIPK1 (unknown origin) by Kinomescan method 36346971
Receptor-interacting serine/threonine-protein kinase 1 Kd = 64.0 nM 7.19 Binding affinity to RIPK1 (unknown origin) assessed as dissociation constant 36781172
Mixed lineage kinase domain-like protein Kd = 530.0 nM 6.28 Binding affinity to full length human MLKL pseudokinase domain by Kinomescan met... 36346971
Mixed lineage kinase domain-like protein Kd = 530.0 nM 6.28 Binding affinity to full length MLKL (unknown origin) expressed in human HEK293 ... 36781172
Mixed lineage kinase domain-like protein Kd = 530.0 nM 6.28 Binding affinity to full length human MLKL assessed as dissociation constant 36781172
Receptor-interacting serine/threonine-protein kinase 3 Kd = 680.0 nM 6.17 Binding affinity to RIPK3 (unknown origin) by Kinomescan method 36346971
Receptor-interacting serine/threonine-protein kinase 3 Kd = 680.0 nM 6.17 Binding affinity to RIPK3 (unknown origin) assessed as dissociation constant 36781172
Jurkat EC50 = 1850.0 nM 5.73 Anti-necroptotic activity in FADD-deficient human Jurkat cells assessed as reduc... 36781172
Mixed lineage kinase domain-like protein Kd = 9300.0 nM 5.03 Binding affinity to MLKL (unknown origin) 31622096
Mixed lineage kinase domain-like protein Kd = 9300.0 nM 5.03 Binding affinity to recombinant mouse MLKL pseudokinase domain (179 to 464 resid... 36781172
Aurora kinase A Kd = 12461.05 nM 4.9 Further kinetic evaluation of compounds supplied by Sanofi against AuroraA withi... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL1961873 Tyrosine-protein kinase ABL1 14
- 10.6019/CHEMBL1961873 Epidermal growth factor receptor 10
- 10.6019/CHEMBL1961873 Mast/stem cell growth factor receptor Kit 8
- 10.6019/CHEMBL1961873 Platelet-derived growth factor receptor alpha 8
- 10.6019/CHEMBL1961873 Proto-oncogene tyrosine-protein kinase receptor Ret 6
- 10.6019/CHEMBL1961873 Cyclin-dependent kinase 2 4
- 10.6019/CHEMBL1961873 Serine/threonine-protein kinase B-raf 4
- 10.6019/CHEMBL1961873 Leucine-rich repeat serine/threonine-protein kinase 2 4
- 10.6019/CHEMBL1961873 Tyrosine-protein kinase Lyn 4
- 10.6019/CHEMBL1961873 Protein kinase C beta type 4
- 10.6019/CHEMBL1961873 Receptor-type tyrosine-protein kinase FLT3 4
36781172 10.1021/acs.jmedchem.2c01621 Mixed lineage kinase domain-like protein 3
- 10.6019/CHEMBL3885741 Aurora kinase A 3
- 10.6019/CHEMBL1961873 Ribosomal protein S6 kinase beta-1 2
- 10.6019/CHEMBL1961873 cAMP-dependent protein kinase catalytic subunit alpha 2
- 10.6019/CHEMBL1961873 Protein kinase C alpha type 2
- 10.6019/CHEMBL1961873 Rhodopsin kinase GRK7 2
- 10.6019/CHEMBL1961873 G protein-coupled receptor kinase 6 2
- 10.6019/CHEMBL1961873 RAC-alpha serine/threonine-protein kinase 2
- 10.6019/CHEMBL1961873 Serine/threonine-protein kinase D3 2

Data from ChEMBL 36 via Core Engine