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Compound Detail

CHEMBL2180844

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O=C(Nc1cccc2c1C1CCCCN1C2=O)Nc1ncccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2180844
Phase Preclinical
Structure Type MOL
InChI Key FYBVVRIGUJAAOT-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
3.11
ALogP
4
HBA
3
HBD
94.6
PSA (Ų)
0.78
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 C18H18N4O3
MW 338.37
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.83

Activity Summary

IC50 11 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 7.43 7.43 37.0 1
Glycogen synthase kinase-3
CHEMBL2366565
 IC50 7.29 7.29 51.0 1
PC-3
CHEMBL390
 IC50 6.4 6.4 400.0 1
Huh-7
CHEMBL614039
 IC50 6.3 6.3 500.0 1
NCI-H727
CHEMBL1075545
 IC50 6.1 6.1 800.0 1
HCT-116
CHEMBL394
 IC50 6.0 6.0 1000.0 1
Unchecked
CHEMBL612545
 IC50 5.82 5.82 1500.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 5.75 5.75 1800.0 1
MDA-MB-231
CHEMBL400
 IC50 5.7 5.7 2000.0 1
ADMET
CHEMBL612558
 IC50 5.52 5.52 3000.0 1
Caco-2
CHEMBL614058
 IC50 5.22 5.22 6000.0 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 = 37.0 nM 7.43 Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamm... 23083119
Glycogen synthase kinase-3 IC50 = 51.0 nM 7.29 Inhibition of porcine brain GSK-3alpha/beta using YRRAAVPPSPSLSRHSSPHQpSEDEEE as... 23083119
PC-3 IC50 = 400.0 nM 6.4 Cytotoxicity against human PC3 cells after 48 hrs 23083119
Huh-7 IC50 = 500.0 nM 6.3 Cytotoxicity against human HuH7 cells after 48 hrs 23083119
NCI-H727 IC50 = 800.0 nM 6.1 Cytotoxicity against human NCI-H727 cells after 48 hrs 23083119
HCT-116 IC50 = 1000.0 nM 6.0 Cytotoxicity against human HCT116 cells after 48 hrs 23083119
Unchecked IC50 = 1500.0 nM 5.82 Inhibition of porcine brain CK1delta/epsilon using RRKHAAIGpSAYSITA as substrate... 23083119
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 1800.0 nM 5.75 Inhibition of human recombinant GST-fused DYRK1A expressed in Escherichia coli u... 23083119
MDA-MB-231 IC50 = 2000.0 nM 5.7 Cytotoxicity against human MDA-MB-231 cells after 48 hrs 23083119
ADMET IC50 = 3000.0 nM 5.52 Cytotoxicity against human skin fibroblasts cells after 48 hrs 23083119
Caco-2 IC50 = 6000.0 nM 5.22 Cytotoxicity against human Caco2 cells after 48 hrs 23083119

Literature References

PubMed DOI Target Context # Activities
23083119 10.1021/jm3008536 ADMET 1
23083119 10.1021/jm3008536 NCI-H727 1
23083119 10.1021/jm3008536 PC-3 1
23083119 10.1021/jm3008536 HCT-116 1
23083119 10.1021/jm3008536 MDA-MB-231 1
23083119 10.1021/jm3008536 Caco-2 1
23083119 10.1021/jm3008536 Huh-7 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

Data from ChEMBL 36 via Core Engine