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Compound Detail

CHEMBL3416203

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Cc1nn(C)cc1-c1cc(-c2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)no1

Basic Information

ChEMBL ID CHEMBL3416203
Phase Preclinical
Structure Type MOL
InChI Key CQNATNFSEWPTEN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

452.9
MW (Da)
4.54
ALogP
10
HBA
1
HBD
99.5
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17ClN8OS
MW 452.93
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -2.70

Activity Summary

IC50 1 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase II
CHEMBL2095191
IC50 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase II IC50 = 3700.0 nM 5.43 Inhibition of CK2 kinase (unknown origin) using RRRDDDSDDD as substrate after 10... 25912672

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4888484 Plasmodium falciparum 4
25912672 10.1016/j.ejmech.2015.04.032 Casein kinase II 2

Data from ChEMBL 36 via Core Engine