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Compound Detail

CHEMBL337300

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O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL337300
Phase Preclinical
Structure Type MOL
InChI Key WCCYEJYTLNWYCC-UHFFFAOYSA-N
9
Targets
12
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

403.2
MW (Da)
5.02
ALogP
3
HBA
3
HBD
81.2
PSA (Ų)
0.32
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10IN3O2
MW 403.18
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -0.20

Activity Summary

IC50 12 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 1
CHEMBL308
 IC50 8.3 8.3 5.0 1
Glycogen synthase kinase-3
CHEMBL2095188
 IC50 8.05 8.05 9.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 8.05 8.05 9.0 4
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 7.7 7.7 20.0 1
Cyclin-dependent kinase 5 activator 1
CHEMBL2783
 IC50 7.7 7.7 20.0 1
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 7.6 7.6 25.0 1
MV4-11
CHEMBL613835
 IC50 6.44 6.44 360.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.38 6.38 418.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.84 5.84 1450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 1 IC50 = 5.0 nM 8.3 Inhibition of Cdk1 18077363
Glycogen synthase kinase-3 IC50 = 9.0 nM 8.05 Inhibition of glycogen synthase kinase-3-alpha/beta (GSK-3-alpha/beta) in porcin... 14761195
Glycogen synthase kinase-3 beta IC50 = 9.0 nM 8.05 Inhibition of human glycogen synthase kinase-3 beta 14698171
Glycogen synthase kinase-3 beta IC50 = 9.0 nM 8.05 Inhibition of GSK3-beta 18077363
Glycogen synthase kinase-3 beta IC50 = 9.0 nM 8.05 Binding affinity to GSK3-beta 18077363
Glycogen synthase kinase-3 beta IC50 = 9.0 nM 8.05 Inhibition of human GSK3-beta 18929433
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 20.0 nM 7.7 Inhibition of human Cyclin-dependent kinase 5-p35nck5a 14698171
Cyclin-dependent kinase 5 activator 1 IC50 = 20.0 nM 7.7 Inhibition of Cdk5 18077363
Cyclin-dependent kinase 1/cyclin B IC50 = 25.0 nM 7.6 Inhibition of human cyclin-dependent kinase 1-cyclin B 14698171
MV4-11 IC50 = 360.0 nM 6.44 Antiproliferative activity against wild type FLT3 expressing human MV411 cells a... 20153646
Receptor-type tyrosine-protein kinase FLT3 IC50 = 418.0 nM 6.38 Inhibition of FLT3 by HTRF assay 20153646
NON-PROTEIN TARGET IC50 = 1450.0 nM 5.84 Antiproliferative activity against human RS4:11 cells having FLT3-ITD mutation a... 20153646

Literature References

PubMed DOI Target Context # Activities
18077363 10.1073/pnas.0708800104 Glycogen synthase kinase-3 beta 2
18824607 10.1128/aac.00903-08 ADMET 2
14761195 10.1021/jm031016d Glycogen synthase kinase-3 1
14698171 10.1016/j.bmcl.2003.10.062 Cyclin-dependent kinase 1/cyclin B 1
14698171 10.1016/j.bmcl.2003.10.062 Cyclin-dependent kinase 5/CDK5 activator 1 1
14698171 10.1016/j.bmcl.2003.10.062 Glycogen synthase kinase-3 beta 1
14698171 10.1016/j.bmcl.2003.10.062 Unchecked 1
18077363 10.1073/pnas.0708800104 Cyclin-dependent kinase 5 activator 1 1
18077363 10.1073/pnas.0708800104 Cyclin-dependent kinase 1 1
18929433 10.1016/j.ejmech.2008.08.012 Glycogen synthase kinase-3 beta 1
20153646 10.1016/j.bmcl.2010.01.039 Receptor-type tyrosine-protein kinase FLT3 1
20153646 10.1016/j.bmcl.2010.01.039 NON-PROTEIN TARGET 1
20153646 10.1016/j.bmcl.2010.01.039 MV4-11 1
18824607 10.1128/aac.00903-08 Toxoplasma gondii 1

Data from ChEMBL 36 via Core Engine