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Compound Detail

CHEMBL306498

ALOISINE
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CCCCc1c(-c2ccc(OC)cc2)[nH]c2nccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL306498
Name ALOISINE
Phase Preclinical
Structure Type MOL
InChI Key WVMANZPBOBRWCB-UHFFFAOYSA-N
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

281.4
MW (Da)
3.98
ALogP
3
HBA
1
HBD
50.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N3O
MW 281.36
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.41

Activity Summary

IC50 4 meas. best 6.16
Ki 3 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 Ki 9.28 9.28 0.5 1
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 6.16 6.16 700.0 1
Glycogen synthase kinase-3
CHEMBL2095188
 IC50 6.04 6.04 912.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 6.04 6.04 920.0 1
Protein-tyrosine kinase 2-beta
CHEMBL5469
 Ki 6.03 6.03 933.2 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 5.82 5.82 1500.0 1
Tyrosine-protein kinase ZAP-70
CHEMBL2803
 Ki 5.58 5.58 2630.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 Ki = 0.5248 nM 9.28 Inhibition of human recombinant CDK2/CycE using HHASPRK as substrate by ESI-MS a... 22289061
Cyclin-dependent kinase 1/cyclin B IC50 = 700.0 nM 6.16 Inhibitory activity against cyclin-dependent kinase 1-cyclin B in starfish 12519061
Glycogen synthase kinase-3 beta IC50 = 920.0 nM 6.04 Inhibition of glycogen synthase kinase-3 beta, purified from porcine brain or ex... 12519061
Glycogen synthase kinase-3 IC50 = 912.01 nM 6.04 Inhibitory concentration against Glycogen synthase kinase-3 15603961
Protein-tyrosine kinase 2-beta Ki = 933.25 nM 6.03 Inhibition of human recombinant PYK2 by ESI-MS analysis 22289061
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 1500.0 nM 5.82 Inhibitory activity against recombinant mammalian cyclin-dependent kinase 5 (p35... 12519061
Tyrosine-protein kinase ZAP-70 Ki = 2630.27 nM 5.58 Inhibition of human recombinant ZAP70 using EEEEYEEEE as substrate by ESI-MS ana... 22289061

Literature References

PubMed DOI Target Context # Activities
23398362 10.1042/bj20121418 Tyrosine-protein kinase HCK 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase mTOR 4
23398362 10.1042/bj20121418 Insulin-like growth factor 1 receptor 4
23398362 10.1042/bj20121418 Cyclin-dependent kinase 5/CDK5 activator 1 4
23398362 10.1042/bj20121418 cGMP-dependent protein kinase 1 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase Lck 4
23398362 10.1042/bj20121418 Protein kinase C beta type 4
23398362 10.1042/bj20121418 Insulin receptor 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase Nek7 2
23398362 10.1042/bj20121418 Inhibitor of nuclear factor kappa-B kinase subunit alpha 2
23398362 10.1042/bj20121418 Fibroblast growth factor receptor 3 2
23398362 10.1042/bj20121418 Calcium/calmodulin-dependent protein kinase type 1D 2
23398362 10.1042/bj20121418 Casein kinase I isoform gamma-3 2
23398362 10.1042/bj20121418 Cyclin-dependent kinase 2/cyclin A 2
23398362 10.1042/bj20121418 Tyrosine-protein kinase ABL2 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase Nek6 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase WNK2 2
23398362 10.1042/bj20121418 Cyclin-dependent kinase 2/cyclin E 2
23398362 10.1042/bj20121418 Dual specificity mitogen-activated protein kinase kinase 1 2
23398362 10.1042/bj20121418 Aurora kinase A 2

Data from ChEMBL 36 via Core Engine