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Compound Detail

CHEMBL2403135

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O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1cccn12

Basic Information

ChEMBL ID CHEMBL2403135
Phase Preclinical
Structure Type MOL
InChI Key SSZSGGHRHQXWNB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

337.8
MW (Da)
4.58
ALogP
4
HBA
2
HBD
66.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12ClN3O2
MW 337.77
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -1.67

Activity Summary

IC50 1 meas. best 6.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase II
CHEMBL2095191
IC50 6.93 6.93 118.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase II IC50 = 118.0 nM 6.93 Inhibition of human recombinant CK2 expressed in Escherichia coli BL21(DE3) usin... 23711832

Literature References

Data from ChEMBL 36 via Core Engine