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Compound Detail

CHEMBL4094492

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CC(=O)Nc1cc(Cl)cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nc3c2ncn3C(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4094492
Phase Preclinical
Structure Type MOL
InChI Key ZYFRJAWGLQYBTJ-ZWKOTPCHSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

457.0
MW (Da)
4.44
ALogP
8
HBA
4
HBD
122.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29ClN8O
MW 456.98
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.17

Activity Summary

IC50 8 meas. best 8.15
EC50 2 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 8.15 8.02 7.0 2
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 7.72 7.72 19.0 2
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 7.52 7.355 30.0 2
CDK4/Cyclin D3
CHEMBL3038472
 IC50 6.21 6.12 611.0 2
Dual specificity protein kinase CLK1
CHEMBL4224
 EC50 5.14 5.115 7300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK2 IC50 = 7.0 nM 8.15 Inhibition of human CLK2 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in pre... 28049589
Dual specificity protein kinase CLK2 IC50 = 13.0 nM 7.89 Inhibition of human CLK2 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in pre... 28049589
Dual specificity protein kinase CLK1 IC50 = 19.0 nM 7.72 Inhibition of human CLK1 using substrate ERMRPRKRQGSVRRRV in presence of [gamma-... 28049589
Dual specificity protein kinase CLK1 IC50 = 19.0 nM 7.72 Inhibition of human CLK1 using substrate ERMRPRKRQGSVRRRV in presence of [gamma-... 28049589
Dual specificity protein kinase CLK4 IC50 = 30.0 nM 7.52 Inhibition of human CLK4 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in pre... 28049589
Dual specificity protein kinase CLK4 IC50 = 64.0 nM 7.19 Inhibition of human CLK4 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in pre... 28049589
CDK4/Cyclin D3 IC50 = 611.0 nM 6.21 Inhibition of human CDK4/cyclinD3 using Histone H1 as substrate in presence of [... 28049589
CDK4/Cyclin D3 IC50 = 930.0 nM 6.03 Inhibition of human CDK4/cyclinD3 using Histone H1 as substrate in presence of [... 28049589
Dual specificity protein kinase CLK1 EC50 = 7300.0 nM 5.14 Inhibition of CLK mediated SF3B1 activation in human SK-MEL-2 cells assessed as ... 28049589
Dual specificity protein kinase CLK1 EC50 = 8100.0 nM 5.09 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 Dual specificity protein kinase CLK4 2
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

Data from ChEMBL 36 via Core Engine