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Compound Detail

CHEMBL5200518

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COc1cc(/C=C2\N=C(Nc3ccc(N4CCN(C)CC4)cc3)NC2=O)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5200518
Phase Preclinical
Structure Type MOL
InChI Key HRVRSEHLJQHGFO-AQTBWJFISA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
2.09
ALogP
7
HBA
3
HBD
89.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N5O3
MW 407.47
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.66

Activity Summary

IC50 10 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
 IC50 8.0 8.0 10.0 1
Dual specificity protein kinase CLK1
CHEMBL1075280
 IC50 7.92 7.92 12.0 1
Dual specificity protein kinase CLK4
CHEMBL1075283
 IC50 7.92 7.92 12.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 7.85 7.85 14.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 7.82 7.82 15.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 7.7 7.7 20.0 1
Dual specificity protein kinase CLK2
CHEMBL1075281
 IC50 7.52 7.52 30.0 1
Glycogen synthase kinase-3
CHEMBL2366565
 IC50 6.7 6.7 200.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 6.68 6.68 210.0 1
Dual specificity protein kinase CLK3
CHEMBL1075282
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 3 IC50 = 10.0 nM 8.0 Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli us... 34928152
Dual specificity protein kinase CLK4 IC50 = 12.0 nM 7.92 Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli usi... 34928152
Dual specificity protein kinase CLK1 IC50 = 12.0 nM 7.92 Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli usi... 34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 14.0 nM 7.85 Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli u... 34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 15.0 nM 7.82 Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli us... 34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 20.0 nM 7.7 Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli u... 34928152
Dual specificity protein kinase CLK2 IC50 = 30.0 nM 7.52 Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli usi... 34928152
Glycogen synthase kinase-3 IC50 = 200.0 nM 6.7 Inhibition of porcine brain GSK-3alpha/beta using YRRAAVPPSPSLSRHSSPHQpSEDEEE as... 34928152
Serine/threonine-protein kinase pim-1 IC50 = 210.0 nM 6.68 Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone... 34928152
Dual specificity protein kinase CLK3 IC50 = 700.0 nM 6.16 Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli usi... 34928152

Literature References

PubMed DOI Target Context # Activities
34928152 10.1021/acs.jmedchem.1c01141 ADMET 4
34928152 10.1021/acs.jmedchem.1c01141 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
34928152 10.1021/acs.jmedchem.1c01141 Unchecked 2
34928152 10.1021/acs.jmedchem.1c01141 Cannabinoid receptor 1 2
34928152 10.1021/acs.jmedchem.1c01141 Glycogen synthase kinase-3 1
34928152 10.1021/acs.jmedchem.1c01141 Dual specificity protein kinase CLK4 1
34928152 10.1021/acs.jmedchem.1c01141 Dual specificity protein kinase CLK3 1
34928152 10.1021/acs.jmedchem.1c01141 Dual specificity protein kinase CLK1 1
34928152 10.1021/acs.jmedchem.1c01141 Dual specificity protein kinase CLK2 1
34928152 10.1021/acs.jmedchem.1c01141 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
34928152 10.1021/acs.jmedchem.1c01141 Dual specificity tyrosine-phosphorylation-regulated kinase 2 1
34928152 10.1021/acs.jmedchem.1c01141 Dual specificity tyrosine-phosphorylation-regulated kinase 3 1
34928152 10.1021/acs.jmedchem.1c01141 Serine/threonine-protein kinase pim-1 1
34928152 10.1021/acs.jmedchem.1c01141 Casein kinase 2 1
34928152 10.1021/acs.jmedchem.1c01141 HT-22 1

Data from ChEMBL 36 via Core Engine