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Compound Detail

CHEMBL2180862

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O=C(Nc1ccccn1)Nc1cccc2c1C1CCCCN1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2180862
Phase Preclinical
Structure Type MOL
InChI Key KVVMSGAISWJACO-UHFFFAOYSA-N
11
Targets
22
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
3.41
ALogP
3
HBA
2
HBD
74.3
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N4O2
MW 322.37
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.13

Activity Summary

IC50 22 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 7.16 7.115 70.0 4
Cyclin-dependent kinase 1
CHEMBL308
 IC50 7.12 7.12 75.0 1
Glycogen synthase kinase-3
CHEMBL2366565
 IC50 6.89 6.8 130.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.82 6.62 150.0 4
HCT-116
CHEMBL394
 IC50 6.82 6.82 150.0 1
PC-3
CHEMBL390
 IC50 6.66 6.66 220.0 1
Huh-7
CHEMBL614039
 IC50 6.62 6.62 240.0 1
NCI-H727
CHEMBL1075545
 IC50 6.54 6.54 290.0 2
MDA-MB-231
CHEMBL400
 IC50 6.5 6.5 320.0 2
Caco-2
CHEMBL614058
 IC50 6.38 6.38 420.0 1
ADMET
CHEMBL612558
 IC50 6.05 6.05 890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 70.0 nM 7.16 Inhibition of human recombinant CDK5/p25 using histone H1 as substrate 27019296
Cyclin-dependent kinase 1 IC50 = 75.0 nM 7.12 Inhibition of CDK1 23083119
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 80.0 nM 7.1 Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamm... 23083119
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 80.0 nM 7.1 Inhibition of human recombinant CDK5/p25 using histone H1 substrate and ATP 26142492
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 80.0 nM 7.1 Inhibition of human recombinant CDK5/p25 using histone H1 as substrate in presen... 30798053
Glycogen synthase kinase-3 IC50 = 130.0 nM 6.89 Inhibition of pig brain GSK3alpha/GSK3beta using GS-1 as substrate 27019296
HCT-116 IC50 = 150.0 nM 6.82 Cytotoxicity against human HCT116 cells after 48 hrs 23083119
NON-PROTEIN TARGET IC50 = 150.0 nM 6.82 Antiproliferative activity against human HCT116 cells after 48 hrs by Hoechst 33... 27019296
Glycogen synthase kinase-3 IC50 = 170.0 nM 6.77 Inhibition of porcine brain GSK-3alpha/beta using YRRAAVPPSPSLSRHSSPHQpSEDEEE as... 23083119
Glycogen synthase kinase-3 IC50 = 170.0 nM 6.77 Inhibition of porcine brain GSK3alpha/beta using GS-1 substrate and ATP 26142492
Glycogen synthase kinase-3 IC50 = 170.0 nM 6.77 Inhibition of native porcine brain GSK-3alpha/beta using GS-1 as substrate incub... 30798053
PC-3 IC50 = 220.0 nM 6.66 Cytotoxicity against human PC3 cells after 48 hrs 23083119
NON-PROTEIN TARGET IC50 = 220.0 nM 6.66 Antiproliferative activity against human PC3 cells after 48 hrs by Hoechst 3342 ... 27019296
Huh-7 IC50 = 240.0 nM 6.62 Cytotoxicity against human HuH7 cells after 48 hrs 23083119
NON-PROTEIN TARGET IC50 = 240.0 nM 6.62 Antiproliferative activity against human HuH7 cells after 48 hrs by Hoechst 3342... 27019296
NCI-H727 IC50 = 290.0 nM 6.54 Cytotoxicity against human NCI-H727 cells after 48 hrs 23083119
NCI-H727 IC50 = 290.0 nM 6.54 Antiproliferative activity against human NCI-H727 cells after 48 hrs by Hoechst ... 27019296
MDA-MB-231 IC50 = 320.0 nM 6.5 Cytotoxicity against human MDA-MB-231 cells after 48 hrs 23083119
MDA-MB-231 IC50 = 320.0 nM 6.5 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by Hoechs... 27019296
Caco-2 IC50 = 420.0 nM 6.38 Cytotoxicity against human Caco2 cells after 48 hrs 23083119

Literature References

PubMed DOI Target Context # Activities
23083119 10.1021/jm3008536 Mus musculus 5
23083119 10.1021/jm3008536 HCT-116 5
27019296 10.1016/j.ejmech.2016.02.072 NON-PROTEIN TARGET 4
23083119 10.1021/jm3008536 MDA-MB-231 2
23083119 10.1021/jm3008536 NCI-H727 2
23083119 10.1021/jm3008536 Huh-7 2
23083119 10.1021/jm3008536 Caco-2 2
23083119 10.1021/jm3008536 PC-3 2
23083119 10.1021/jm3008536 ADMET 1
23083119 10.1021/jm3008536 Unchecked 1
23083119 10.1021/jm3008536 Cyclin-dependent kinase 1 1
23083119 10.1021/jm3008536 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
23083119 10.1021/jm3008536 Glycogen synthase kinase-3 1
23083119 10.1021/jm3008536 Cyclin-dependent kinase 5/CDK5 activator 1 1
26142492 10.1016/j.ejmech.2015.06.046 Glycogen synthase kinase-3 1
26142492 10.1016/j.ejmech.2015.06.046 Cyclin-dependent kinase 5/CDK5 activator 1 1
26142492 10.1016/j.ejmech.2015.06.046 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
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

Data from ChEMBL 36 via Core Engine