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Compound Detail

CHEMBL503530

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CC(C)n1cnc2c(Nc3ccc(Br)cc3)nc(-c3ccncc3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL503530
Phase Preclinical
Structure Type MOL
InChI Key MGVOPCAEDYNOEQ-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

409.3
MW (Da)
4.98
ALogP
6
HBA
1
HBD
68.5
PSA (Ų)
0.52
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 C19H17BrN6
MW 409.29
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.44

Activity Summary

IC50 4 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.08 6.51 83.0 3
SH-SY5Y
CHEMBL614910
 IC50 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 83.0 nM 7.08 Inhibition of pig brain CK1 18698753
Unchecked IC50 = 590.0 nM 6.23 Inhibition of starfish oocyte CDK1/cyclin B by scintillation method 18698753
Unchecked IC50 = 600.0 nM 6.22 Inhibition of human recombinant CDK5/p25 by scintillation method 18698753
SH-SY5Y IC50 = 60000.0 nM 4.22 Antiproliferative activity against human SH-SY5Y cells assessed as survival afte... 18698753

Literature References

PubMed DOI Target Context # Activities
18698753 10.1021/jm800109e Unchecked 3
18698753 10.1021/jm800109e Glycogen synthase kinase-3 1
18698753 10.1021/jm800109e SH-SY5Y 1
18698753 10.1021/jm800109e HEK293 1

Data from ChEMBL 36 via Core Engine