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Compound Detail

CHEMBL2180863

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O=C(Nc1cnccn1)Nc1cccc2c1C1CCCCN1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2180863
Phase Preclinical
Structure Type MOL
InChI Key KIHCZOJSOYPCCE-UHFFFAOYSA-N
10
Targets
17
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
2.80
ALogP
4
HBA
2
HBD
87.2
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 C17H17N5O2
MW 323.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.12

Activity Summary

IC50 17 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 7.13 70.0 2
Glycogen synthase kinase-3
CHEMBL2366565
 IC50 6.29 6.29 510.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.19 6.0425 650.0 4
PC-3
CHEMBL390
 IC50 6.19 6.19 650.0 1
HCT-116
CHEMBL394
 IC50 6.16 6.16 690.0 1
Huh-7
CHEMBL614039
 IC50 6.08 6.08 830.0 1
NCI-H727
CHEMBL1075545
 IC50 6.0 6.0 1000.0 2
MDA-MB-231
CHEMBL400
 IC50 5.82 5.82 1500.0 2
Caco-2
CHEMBL614058
 IC50 5.74 5.74 1840.0 1
ADMET
CHEMBL612558
 IC50 5.62 5.62 2380.0 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 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 as substrate 27019296
Glycogen synthase kinase-3 IC50 = 510.0 nM 6.29 Inhibition of porcine brain GSK-3alpha/beta using YRRAAVPPSPSLSRHSSPHQpSEDEEE as... 23083119
Glycogen synthase kinase-3 IC50 = 510.0 nM 6.29 Inhibition of pig brain GSK3alpha/GSK3beta using GS-1 as substrate 27019296
PC-3 IC50 = 650.0 nM 6.19 Cytotoxicity against human PC3 cells after 48 hrs 23083119
NON-PROTEIN TARGET IC50 = 650.0 nM 6.19 Antiproliferative activity against human PC3 cells after 48 hrs by Hoechst 3342 ... 27019296
HCT-116 IC50 = 690.0 nM 6.16 Cytotoxicity against human HCT116 cells after 48 hrs 23083119
NON-PROTEIN TARGET IC50 = 690.0 nM 6.16 Antiproliferative activity against human HCT116 cells after 48 hrs by Hoechst 33... 27019296
Huh-7 IC50 = 830.0 nM 6.08 Cytotoxicity against human HuH7 cells after 48 hrs 23083119
NON-PROTEIN TARGET IC50 = 830.0 nM 6.08 Antiproliferative activity against human HuH7 cells after 48 hrs by Hoechst 3342... 27019296
NCI-H727 IC50 = 1000.0 nM 6.0 Cytotoxicity against human NCI-H727 cells after 48 hrs 23083119
NCI-H727 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human NCI-H727 cells after 48 hrs by Hoechst ... 27019296
MDA-MB-231 IC50 = 1500.0 nM 5.82 Cytotoxicity against human MDA-MB-231 cells after 48 hrs 23083119
MDA-MB-231 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by Hoechs... 27019296
Caco-2 IC50 = 1840.0 nM 5.74 Cytotoxicity against human Caco2 cells after 48 hrs 23083119
NON-PROTEIN TARGET IC50 = 1840.0 nM 5.74 Antiproliferative activity against human Caco2 cells after 48 hrs by Hoechst 334... 27019296
ADMET IC50 = 2380.0 nM 5.62 Cytotoxicity against human skin fibroblasts cells after 48 hrs 23083119

Literature References

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

Data from ChEMBL 36 via Core Engine