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Compound Detail

CHEMBL3785795

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COc1cc(NC(=O)Nc2cccc3c2C2CCCCN2C3=O)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3785795
Phase Preclinical
Structure Type MOL
InChI Key CIQQNJQVGQVLBS-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
4.57
ALogP
4
HBA
2
HBD
83.6
PSA (Ų)
0.67
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 C23H22N4O3
MW 402.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.75

Activity Summary

IC50 8 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3
CHEMBL2366565
 IC50 7.1 7.1 80.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.82 6.82 150.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.7 5.225 2000.0 4
MDA-MB-231
CHEMBL400
 IC50 5.7 5.7 2000.0 1
NCI-H727
CHEMBL1075545
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 IC50 = 80.0 nM 7.1 Inhibition of pig brain GSK3alpha/GSK3beta using GS-1 as substrate 27019296
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 150.0 nM 6.82 Inhibition of human recombinant CDK5/p25 using histone H1 as substrate 27019296
NON-PROTEIN TARGET IC50 = 2000.0 nM 5.7 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
NON-PROTEIN TARGET IC50 = 4000.0 nM 5.4 Antiproliferative activity against human Caco2 cells after 48 hrs by Hoechst 334... 27019296
NCI-H727 IC50 = 7000.0 nM 5.16 Antiproliferative activity against human NCI-H727 cells after 48 hrs by Hoechst ... 27019296
NON-PROTEIN TARGET IC50 = 8000.0 nM 5.1 Antiproliferative activity against human HCT116 cells after 48 hrs by Hoechst 33... 27019296
NON-PROTEIN TARGET IC50 = 20000.0 nM 4.7 Antiproliferative activity against human PC3 cells after 48 hrs by Hoechst 3342 ... 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