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Compound Detail

CHEMBL3787557

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CN1CCN(Cc2ccnc(NC(=O)Nc3cccc4c3C3CCCCN3C4=O)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3787557
Phase Preclinical
Structure Type MOL
InChI Key MWMTZLUYNDSKJP-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
3.15
ALogP
5
HBA
2
HBD
80.8
PSA (Ų)
0.77
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 C24H30N6O2
MW 434.54
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.13

Activity Summary

IC50 9 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3
CHEMBL2366565
 IC50 8.3 8.3 5.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.89 6.89 130.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.82 6.6325 150.0 4
MDA-MB-231
CHEMBL400
 IC50 6.82 6.82 150.0 1
NCI-H727
CHEMBL1075545
 IC50 6.6 6.6 250.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 IC50 = 5.0 nM 8.3 Inhibition of pig brain GSK3alpha/GSK3beta using GS-1 as substrate 27019296
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 130.0 nM 6.89 Inhibition of human recombinant CDK5/p25 using histone H1 as substrate 27019296
NON-PROTEIN TARGET IC50 = 150.0 nM 6.82 Antiproliferative activity against human HuH7 cells after 48 hrs by Hoechst 3342... 27019296
MDA-MB-231 IC50 = 150.0 nM 6.82 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by Hoechs... 27019296
NON-PROTEIN TARGET IC50 = 160.0 nM 6.8 Antiproliferative activity against human HCT116 cells after 48 hrs by Hoechst 33... 27019296
NON-PROTEIN TARGET IC50 = 190.0 nM 6.72 Antiproliferative activity against human PC3 cells after 48 hrs by Hoechst 3342 ... 27019296
NCI-H727 IC50 = 250.0 nM 6.6 Antiproliferative activity against human NCI-H727 cells after 48 hrs by Hoechst ... 27019296
NON-PROTEIN TARGET IC50 = 640.0 nM 6.19 Antiproliferative activity against human Caco2 cells after 48 hrs by Hoechst 334... 27019296
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 3000.0 nM 5.52 Inhibition of GST fused human recombinant DYRK1A expressed in Escherichia coli u... 27019296

Literature References

PubMed DOI Target Context # Activities
27019296 10.1016/j.ejmech.2016.02.072 NON-PROTEIN TARGET 4
27019296 10.1016/j.ejmech.2016.02.072 Cyclin-dependent kinase 5/CDK5 activator 1 1
27019296 10.1016/j.ejmech.2016.02.072 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
27019296 10.1016/j.ejmech.2016.02.072 Glycogen synthase kinase-3 1
27019296 10.1016/j.ejmech.2016.02.072 Unchecked 1
27019296 10.1016/j.ejmech.2016.02.072 MDA-MB-231 1
27019296 10.1016/j.ejmech.2016.02.072 NCI-H727 1

Data from ChEMBL 36 via Core Engine