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Compound Detail

CHEMBL4290222

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CC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnn4ccc(C5CCOCC5)c34)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4290222
Phase Preclinical
Structure Type MOL
InChI Key SWPXADMCNLNAGW-MXVIHJGJSA-N
8
Targets
15
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

426.6
MW (Da)
2.51
ALogP
7
HBA
1
HBD
75.0
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H34N6O2
MW 426.57
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.19

Activity Summary

IC50 15 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 7.41 7.41 39.0 2
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
 IC50 7.14 7.14 72.0 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 IC50 7.03 6.77 93.3 5
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 7.0 7.0 99.0 2
CDK8/Cyclin C
CHEMBL3038474
 IC50 6.96 6.96 111.0 1
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 IC50 6.29 6.29 516.0 1
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 6.11 6.11 786.0 2
CDK9/cyclin T1
CHEMBL2111389
 IC50 5.72 5.72 1890.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 42.0 mL.min-1.kg-1 Rattus norvegicus
F 62.0 % Rattus norvegicus
Fu 0.54 - Rattus norvegicus
Fu 0.48 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK2 IC50 = 39.0 nM 7.41 Inhibition of recombinant human GST-tagged CLK2 catalytic domain (137 to 498 res... 29398441
Dual specificity protein kinase CLK2 IC50 = 39.0 nM 7.41 Inhibition of human CLK2 34519506
Interleukin-1 receptor-associated kinase 1 IC50 = 72.0 nM 7.14 Inhibition of recombinant human N-terminal His6-tagged IRAK1 (194 to end residue... 29398441
Interleukin-1 receptor-associated kinase 4 IC50 = 94.0 nM 7.03 Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculo... 29398441
Interleukin-1 receptor-associated kinase 4 IC50 = 94.0 nM 7.03 Inhibition of recombinant human N-terminal His6-tagged full length IRAK4 express... 29398441
Interleukin-1 receptor-associated kinase 4 IC50 = 93.33 nM 7.03 Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculo... 29398441
Dual specificity protein kinase CLK4 IC50 = 99.0 nM 7.0 Inhibition of recombinant human full length GST-tagged CLK4 expressed in baculov... 29398441
Dual specificity protein kinase CLK4 IC50 = 99.0 nM 7.0 Inhibition of human CLK4 34519506
CDK8/Cyclin C IC50 = 111.0 nM 6.96 Inhibition of recombinant human full length His-tagged CDK8/cyclin C expressed i... 29398441
Interleukin-1 receptor-associated kinase 4 IC50 = 420.0 nM 6.38 Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimu... 29398441
Interleukin-1 receptor-associated kinase 4 IC50 = 416.87 nM 6.38 Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimu... 29398441
CDK7/Cyclin H/MNAT1 IC50 = 516.0 nM 6.29 Inhibition of recombinant human full length C-terminal His6-tagged CDK7/recombin... 29398441
Dual specificity protein kinase CLK1 IC50 = 786.0 nM 6.11 Inhibition of recombinant human GST-tagged CLK1 catalytic domain (129 to 484 res... 29398441
Dual specificity protein kinase CLK1 IC50 = 786.0 nM 6.11 Inhibition of human CLK1 34519506
CDK9/cyclin T1 IC50 = 1890.0 nM 5.72 Inhibition of recombinant human C-terminal 6His-tagged full length CDK9/untagged... 29398441

Literature References

PubMed DOI Target Context # Activities
29398441 10.1016/j.bmc.2018.01.008 Unchecked 11
29398441 10.1016/j.bmc.2018.01.008 Interleukin-1 receptor-associated kinase 4 6
29398441 10.1016/j.bmc.2018.01.008 ADMET 5
29398441 10.1016/j.bmc.2018.01.008 CDK9/cyclin T1 4
29398441 10.1016/j.bmc.2018.01.008 CDK7/Cyclin H/MNAT1 4
29398441 10.1016/j.bmc.2018.01.008 Dual specificity protein kinase CLK1 3
29398441 10.1016/j.bmc.2018.01.008 Proto-oncogene tyrosine-protein kinase Src 3
29398441 10.1016/j.bmc.2018.01.008 Proto-oncogene tyrosine-protein kinase receptor Ret 3
29398441 10.1016/j.bmc.2018.01.008 No relevant target 2
29398441 10.1016/j.bmc.2018.01.008 Epidermal growth factor receptor 2
29398441 10.1016/j.bmc.2018.01.008 Fibroblast growth factor receptor 1 2
29398441 10.1016/j.bmc.2018.01.008 3-phosphoinositide-dependent protein kinase 1 2
29398441 10.1016/j.bmc.2018.01.008 Rattus norvegicus 2
29398441 10.1016/j.bmc.2018.01.008 Hepatocyte 2
29398441 10.1016/j.bmc.2018.01.008 Dual specificity protein kinase CLK4 1
29398441 10.1016/j.bmc.2018.01.008 CDK8/Cyclin C 1
29398441 10.1016/j.bmc.2018.01.008 Dual specificity protein kinase CLK3 1
34519506 10.1021/acs.jmedchem.1c00985 Dual specificity protein kinase CLK4 1
29398441 10.1016/j.bmc.2018.01.008 Interleukin-1 receptor-associated kinase 1 1
29398441 10.1016/j.bmc.2018.01.008 5'-AMP-activated protein kinase catalytic subunit alpha-2 1

Data from ChEMBL 36 via Core Engine