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Compound Detail

CHEMBL3330251

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NS(=O)(=O)c1cccc(-c2n[nH]c3cc(NC(=O)c4cccs4)ccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3330251
Phase Preclinical
Structure Type MOL
InChI Key HNRWRQXKGQOHEA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
3.19
ALogP
5
HBA
3
HBD
117.9
PSA (Ų)
0.49
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 C18H14N4O3S2
MW 398.47
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -2.39

Activity Summary

IC50 1 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 5.37 5.37 4300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase TTK IC50 = 4300.0 nM 5.37 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 Dual specificity protein kinase TTK 1

Data from ChEMBL 36 via Core Engine