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Compound Detail

CHEMBL3786430

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O=C(Nc1cc(CN2CCCCC2)ccn1)Nc1cccc2c1C1CCCCN1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3786430
Phase Preclinical
Structure Type MOL
InChI Key XBIUKPXUYROLSP-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
4.39
ALogP
4
HBA
2
HBD
77.6
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 C24H29N5O2
MW 419.53
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.05

Activity Summary

IC50 9 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3
CHEMBL2366565
 IC50 8.22 8.22 6.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.7 7.445 20.0 4
MDA-MB-231
CHEMBL400
 IC50 7.3 7.3 50.0 1
NCI-H727
CHEMBL1075545
 IC50 7.05 7.05 90.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.92 6.92 120.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 IC50 = 6.0 nM 8.22 Inhibition of pig brain GSK3alpha/GSK3beta using GS-1 as substrate 27019296
NON-PROTEIN TARGET IC50 = 20.0 nM 7.7 Antiproliferative activity against human HuH7 cells after 48 hrs by Hoechst 3342... 27019296
NON-PROTEIN TARGET IC50 = 30.0 nM 7.52 Antiproliferative activity against human HCT116 cells after 48 hrs by Hoechst 33... 27019296
NON-PROTEIN TARGET IC50 = 40.0 nM 7.4 Antiproliferative activity against human PC3 cells after 48 hrs by Hoechst 3342 ... 27019296
MDA-MB-231 IC50 = 50.0 nM 7.3 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by Hoechs... 27019296
NON-PROTEIN TARGET IC50 = 70.0 nM 7.16 Antiproliferative activity against human Caco2 cells after 48 hrs by Hoechst 334... 27019296
NCI-H727 IC50 = 90.0 nM 7.05 Antiproliferative activity against human NCI-H727 cells after 48 hrs by Hoechst ... 27019296
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 120.0 nM 6.92 Inhibition of human recombinant CDK5/p25 using histone H1 as substrate 27019296
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 3600.0 nM 5.44 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