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Compound Detail

CHEMBL75680

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

Basic Information

ChEMBL ID CHEMBL75680
Name ALOISINE A
Phase Preclinical
Structure Type MOL
InChI Key PRIGRJPRGZCFAS-UHFFFAOYSA-N
17
Targets
38
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

267.3
MW (Da)
3.67
ALogP
3
HBA
2
HBD
61.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H17N3O
MW 267.33
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.10

Activity Summary

IC50 35 meas. best 6.92
EC50 3 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cystic fibrosis transmembrane conductance regulator
CHEMBL4051
 EC50 6.96 6.8767 111.0 3
Unchecked
CHEMBL612545
 IC50 6.92 6.3256 120.0 9
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 6.92 6.92 120.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 6.82 6.82 150.0 1
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 6.82 6.82 150.0 2
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.8 6.72 160.0 5
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 6.4 6.4 400.0 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
 IC50 6.3 6.06 500.0 2
Glycogen synthase kinase-3
CHEMBL2366565
 IC50 6.19 6.19 650.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 6.19 6.005 650.0 4
Glycogen synthase kinase-3
CHEMBL2095188
 IC50 6.19 6.19 645.6 2
Cyclin-dependent kinase 1
CHEMBL5213
 IC50 5.6 5.6 2500.0 1
c-Jun N-terminal kinase, JNK
CHEMBL2096667
 IC50 5.48 5.48 3300.0 1
NT2
CHEMBL614205
 IC50 5.16 5.07 7000.0 2
Mitogen-activated protein kinase 3
CHEMBL3385
 IC50 4.75 4.75 18000.0 1
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 4.66 4.66 22000.0 1
Insulin receptor
CHEMBL1981
 IC50 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cystic fibrosis transmembrane conductance regulator EC50 = 111.0 nM 6.96 Activity at human wild type CFTR expressed in F508del-CF1 cells assessed as fors... 18077363
Unchecked IC50 = 120.0 nM 6.92 Inhibition Cdk2/cyclin A 18077363
Cyclin-dependent kinase 2/cyclin A IC50 = 120.0 nM 6.92 Inhibition of Cyclin-dependent kinase 2-cyclin A 12519061
Cystic fibrosis transmembrane conductance regulator EC50 = 140.0 nM 6.85 Activity at human wild type CFTR expressed in Calu3 cells assessed as forskolin ... 18077363
Cystic fibrosis transmembrane conductance regulator EC50 = 150.0 nM 6.82 Activity at human wild type CFTR expressed in CHO cells assessed as forskolin st... 18077363
Cyclin-dependent kinase 1/cyclin B IC50 = 150.0 nM 6.82 Inhibitory activity against cyclin-dependent kinase 1-cyclin B in starfish 12519061
Unchecked IC50 = 150.0 nM 6.82 Inhibition of Cdk1/cyclin B 18077363
Unchecked IC50 = 150.0 nM 6.82 Inhibition of Marthasterias glacialis CDK1/cyclin B after 30 mins by scintillati... 19596197
Cyclin-dependent kinase 1/cyclin B IC50 = 150.0 nM 6.82 Inhibition of CDK1/cyclinB 15559249
Cyclin-dependent kinase 1/cyclin B1 IC50 = 150.0 nM 6.82 Inhibition of CDK1/cyclin B (unknown origin) 30639897
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 160.0 nM 6.8 Inhibition of Cyclin-dependent kinase 5-p35nck5a 12519061
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 200.0 nM 6.7 Inhibitory activity against recombinant mammalian cyclin-dependent kinase 5 (p35... 12519061
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 200.0 nM 6.7 Inhibition of cyclin-dependent kinase 5/p25; range 0.16-0.2 15689152
Unchecked IC50 = 200.0 nM 6.7 Inhibition of Cdk5/p25 18077363
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 200.0 nM 6.7 Inhibition of GST-fused recombinant CDK5/p25 expressed in Escherichia coli after... 19596197
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 200.0 nM 6.7 Inhibition of CDK5/p25 (unknown origin) 30639897
Cyclin-dependent kinase 2/cyclin E IC50 = 400.0 nM 6.4 Inhibition of Cyclin-dependent kinase 2-cyclin E 12519061
Unchecked IC50 = 400.0 nM 6.4 Inhibition of Cdk2/ cyclin E 18077363
Unchecked IC50 = 500.0 nM 6.3 Inhibition of GSK3 18077363
Glycogen synthase kinase-3 alpha IC50 = 500.0 nM 6.3 Inhibition of Glycogen synthase kinase-3 alpha 12519061

Literature References

PubMed DOI Target Context # Activities
18077363 10.1073/pnas.0708800104 Unchecked 9
23398362 10.1042/bj20121418 Tyrosine-protein kinase HCK 4
23398362 10.1042/bj20121418 Insulin receptor 4
23398362 10.1042/bj20121418 Protein kinase C beta type 4
38107177 10.1039/d3md00448a Cystic fibrosis transmembrane conductance regulator 4
23398362 10.1042/bj20121418 cGMP-dependent protein kinase 1 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase mTOR 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase Lck 4
23398362 10.1042/bj20121418 Insulin-like growth factor 1 receptor 4
23398362 10.1042/bj20121418 Cyclin-dependent kinase 5/CDK5 activator 1 4
18077363 10.1073/pnas.0708800104 Cystic fibrosis transmembrane conductance regulator 3
19596197 10.1016/j.bmc.2009.06.024 Unchecked 3
23398362 10.1042/bj20121418 Casein kinase I isoform gamma-3 2
23398362 10.1042/bj20121418 Ephrin type-A receptor 4 2
12519061 10.1021/jm020319p Protein kinase C beta type 2
23398362 10.1042/bj20121418 Calcium/calmodulin-dependent protein kinase type 1D 2
23398362 10.1042/bj20121418 Death-associated protein kinase 1 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase Nek7 2
23398362 10.1042/bj20121418 Fibroblast growth factor receptor 3 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase MARK1 2

Data from ChEMBL 36 via Core Engine