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Compound Detail

CHEMBL4078898

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CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4078898
Phase Preclinical
Structure Type MOL
InChI Key ZYDSDRZMIWGATN-JKSUJKDBSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

414.9
MW (Da)
4.07
ALogP
8
HBA
4
HBD
119.7
PSA (Ų)
0.46
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 C20H27ClN8
MW 414.95
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.92

Activity Summary

IC50 8 meas. best 8.22
EC50 2 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 8.22 8.01 6.0 2
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 7.77 7.76 17.0 2
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 7.6 7.435 25.0 2
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 6.27 6.14 532.0 2
Dual specificity protein kinase CLK1
CHEMBL4224
 EC50 5.52 5.355 3000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK2 IC50 = 6.0 nM 8.22 Inhibition of human CLK2 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in pre... 28049589
Dual specificity protein kinase CLK2 IC50 = 16.0 nM 7.8 Inhibition of human CLK2 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in pre... 28049589
Dual specificity protein kinase CLK1 IC50 = 17.0 nM 7.77 Inhibition of human CLK1 using substrate ERMRPRKRQGSVRRRV in presence of [gamma-... 28049589
Dual specificity protein kinase CLK1 IC50 = 18.0 nM 7.75 Inhibition of human CLK1 using substrate ERMRPRKRQGSVRRRV in presence of [gamma-... 28049589
Dual specificity protein kinase CLK4 IC50 = 25.0 nM 7.6 Inhibition of human CLK4 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in pre... 28049589
Dual specificity protein kinase CLK4 IC50 = 54.0 nM 7.27 Inhibition of human CLK4 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in pre... 28049589
Cyclin-dependent kinase 1/cyclin B1 IC50 = 532.0 nM 6.27 Inhibition of human CDK1/cyclinB using Histone H1 as substrate in presence of [g... 28049589
Cyclin-dependent kinase 1/cyclin B1 IC50 = 973.0 nM 6.01 Inhibition of human CDK1/cyclinB using Histone H1 as substrate in presence of [g... 28049589
Dual specificity protein kinase CLK1 EC50 = 3000.0 nM 5.52 Inhibition of CLK mediated SF3B1 activation in human SK-MEL-2 cells assessed as ... 28049589
Dual specificity protein kinase CLK1 EC50 = 6500.0 nM 5.19 Inhibition of CLK mediated SF3B1 activation in human SK-MEL-2 cells assessed as ... 28049589

Literature References

PubMed DOI Target Context # Activities
28049589 10.1016/j.bmcl.2016.12.056 Dual specificity protein kinase CLK1 5
28049589 10.1016/j.bmcl.2016.12.056 Cyclin-dependent kinase 1/cyclin B1 2
28049589 10.1016/j.bmcl.2016.12.056 Dual specificity protein kinase CLK3 2
28049589 10.1016/j.bmcl.2016.12.056 Dual specificity protein kinase CLK2 2
28049589 10.1016/j.bmcl.2016.12.056 CDK4/Cyclin D3 2
28049589 10.1016/j.bmcl.2016.12.056 CDK6/cyclin D3 2
28049589 10.1016/j.bmcl.2016.12.056 Dual specificity protein kinase CLK4 2
28049589 10.1016/j.bmcl.2016.12.056 Mitogen-activated protein kinase 10 1
28049589 10.1016/j.bmcl.2016.12.056 Tyrosine-protein kinase JAK3 1
28049589 10.1016/j.bmcl.2016.12.056 Tyrosine-protein kinase JAK2 1
28049589 10.1016/j.bmcl.2016.12.056 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
28049589 10.1016/j.bmcl.2016.12.056 Macrophage colony-stimulating factor 1 receptor 1
28049589 10.1016/j.bmcl.2016.12.056 Receptor-type tyrosine-protein kinase FLT3 1
28049589 10.1016/j.bmcl.2016.12.056 Receptor tyrosine-protein kinase erbB-2 1
28049589 10.1016/j.bmcl.2016.12.056 Epidermal growth factor receptor 1
28049589 10.1016/j.bmcl.2016.12.056 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
28049589 10.1016/j.bmcl.2016.12.056 Serine/threonine-protein kinase B-raf 1
28049589 10.1016/j.bmcl.2016.12.056 Aurora kinase B 1
28049589 10.1016/j.bmcl.2016.12.056 Aurora kinase A 1
28049589 10.1016/j.bmcl.2016.12.056 ALK tyrosine kinase receptor 1

Data from ChEMBL 36 via Core Engine