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Compound Detail

CHEMBL3330255

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NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)Cc4ccccc4)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3330255
Phase Preclinical
Structure Type MOL
InChI Key WCYCISQGDVZZOB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
3.06
ALogP
4
HBA
3
HBD
117.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N4O3S
MW 406.47
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.90

Activity Summary

IC50 1 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 7.41 7.41 39.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase TTK IC50 = 39.0 nM 7.41 Inhibition of SUMO-tagged human TTK (1-275 residues) compound pre-incubated for ... 25043312

Literature References

PubMed DOI Target Context # Activities
25043312 10.1016/j.bmc.2014.06.027 Mitogen-activated protein kinase 1 2
25043312 10.1016/j.bmc.2014.06.027 Protein kinase C beta type 2
25043312 10.1016/j.bmc.2014.06.027 Serine/threonine-protein kinase Chk1 1
25043312 10.1016/j.bmc.2014.06.027 Fibroblast growth factor receptor 4 1
25043312 10.1016/j.bmc.2014.06.027 Fibroblast growth factor receptor 1 1
25043312 10.1016/j.bmc.2014.06.027 Tyrosine-protein kinase ABL1 1
25043312 10.1016/j.bmc.2014.06.027 Death-associated protein kinase 2 1
25043312 10.1016/j.bmc.2014.06.027 Death-associated protein kinase 1 1
25043312 10.1016/j.bmc.2014.06.027 Proto-oncogene tyrosine-protein kinase Src 1
25043312 10.1016/j.bmc.2014.06.027 Tyrosine-protein kinase CSK 1
25043312 10.1016/j.bmc.2014.06.027 Serine/threonine-protein kinase Chk2 1
25043312 10.1016/j.bmc.2014.06.027 Dual specificity protein kinase TTK 1
25043312 10.1016/j.bmc.2014.06.027 Cyclin-dependent kinase 5/CDK5 activator 1 1
25043312 10.1016/j.bmc.2014.06.027 Cyclin-dependent kinase 1/cyclin B1 1
25043312 10.1016/j.bmc.2014.06.027 Calcium/calmodulin-dependent protein kinase type IV 1
25043312 10.1016/j.bmc.2014.06.027 Calcium/calmodulin-dependent protein kinase type II subunit beta 1
25043312 10.1016/j.bmc.2014.06.027 Protein-tyrosine kinase 6 1
25043312 10.1016/j.bmc.2014.06.027 Cytoplasmic tyrosine-protein kinase BMX 1
25043312 10.1016/j.bmc.2014.06.027 Aurora kinase A 1
25043312 10.1016/j.bmc.2014.06.027 5'-AMP-activated protein kinase catalytic subunit alpha-1 1

Data from ChEMBL 36 via Core Engine