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Compound Detail

CHEMBL3786332

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O=C(Nc1cccc(CO)n1)Nc1cccc2c1C1CCCCN1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3786332
Phase Preclinical
Structure Type MOL
InChI Key PEDNSWRLVHWPEG-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
2.90
ALogP
4
HBA
3
HBD
94.6
PSA (Ų)
0.79
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 C19H20N4O3
MW 352.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.89

Activity Summary

IC50 8 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3
CHEMBL2366565
 IC50 6.92 6.92 120.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.8 6.8 160.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.3 5.88 500.0 4
NCI-H727
CHEMBL1075545
 IC50 5.7 5.7 2000.0 1
MDA-MB-231
CHEMBL400
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 IC50 = 120.0 nM 6.92 Inhibition of pig brain GSK3alpha/GSK3beta using GS-1 as substrate 27019296
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 160.0 nM 6.8 Inhibition of human recombinant CDK5/p25 using histone H1 as substrate 27019296
NON-PROTEIN TARGET IC50 = 500.0 nM 6.3 Antiproliferative activity against human HCT116 cells after 48 hrs by Hoechst 33... 27019296
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Antiproliferative activity against human PC3 cells after 48 hrs by Hoechst 3342 ... 27019296
NON-PROTEIN TARGET IC50 = 1200.0 nM 5.92 Antiproliferative activity against human HuH7 cells after 48 hrs by Hoechst 3342... 27019296
MDA-MB-231 IC50 = 2000.0 nM 5.7 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by Hoechs... 27019296
NCI-H727 IC50 = 2000.0 nM 5.7 Antiproliferative activity against human NCI-H727 cells after 48 hrs by Hoechst ... 27019296
NON-PROTEIN TARGET IC50 = 5000.0 nM 5.3 Antiproliferative activity against human Caco2 cells after 48 hrs by Hoechst 334... 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