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Compound Detail

CHEMBL4798421

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CCN(CC)Cc1ccc(OC)c(-c2cc3c(-c4ccc(C(=O)O)c(C(C)C)c4)ccnc3[nH]2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4798421
Phase Preclinical
Structure Type MOL
InChI Key XKLPRHHLSQBUIC-UHFFFAOYSA-N
10
Targets
14
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
6.57
ALogP
4
HBA
2
HBD
78.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33N3O3
MW 471.60
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.38

Activity Summary

IC50 10 meas. best 7.4
EC50 4 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.4 7.4 39.8 2
Plasmodium falciparum
CHEMBL364
 EC50 6.75 6.2325 180.0 4
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 6.22 6.22 607.2 1
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 6.17 6.17 672.1 1
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 6.11 6.11 771.7 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 5.88 5.88 1334.0 1
Dual specificity protein kinase CLK3
CHEMBL4226
 IC50 5.62 5.62 2415.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 5.46 5.46 3502.0 1
HT-22
CHEMBL614316
 IC50 5.09 5.09 8100.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 5.08 5.08 8259.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 40.0 nM 7.4 Inhibition of recombinant full-length Plasmodium falciparum 3D7 CLK3 using ULigh... 32787140
Unchecked IC50 = 39.81 nM 7.4 Inhibition of recombinant full-length Plasmodium falciparum 3D7 CLK3 using ULigh... 32787140
Plasmodium falciparum EC50 = 180.0 nM 6.75 Antimalarial activity against chloroquine-sensitive synchronized ring stage of P... 32787140
Plasmodium falciparum EC50 = 199.53 nM 6.7 Antimalarial activity against chloroquine-sensitive synchronized ring stage of P... 32787140
Dual specificity protein kinase CLK1 IC50 = 607.2 nM 6.22 Inhibition of recombinant human CLK1 expressed in Sf9 insect cells incubated for... 36876904
Dual specificity protein kinase CLK4 IC50 = 672.1 nM 6.17 Inhibition of recombinant human CLK4 expressed in Sf9 insect cells incubated for... 36876904
Dual specificity protein kinase CLK2 IC50 = 771.7 nM 6.11 Inhibition of recombinant human CLK2 expressed in Sf9 insect cells incubated for... 36876904
Glycogen synthase kinase-3 beta IC50 = 1334.0 nM 5.88 Inhibition of recombinant human GSK-3beta expressed in Sf9 insect cells incubate... 36876904
Plasmodium falciparum EC50 = 1806.0 nM 5.74 Antimalarial activity against chloroquine-sensitive synchronized ring stage of P... 32787140
Plasmodium falciparum EC50 = 1819.7 nM 5.74 Antimalarial activity against chloroquine-sensitive synchronized ring stage of P... 32787140
Dual specificity protein kinase CLK3 IC50 = 2415.0 nM 5.62 Inhibition of recombinant human CLK3 expressed in Sf9 insect cells incubated for... 36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 3502.0 nM 5.46 Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells incubated f... 36876904
HT-22 IC50 = 8100.0 nM 5.09 Cytotoxicity against mouse HT-22 cells assessed as reduction in cell viability i... 36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 8259.0 nM 5.08 Inhibition of recombinant human DYRK1A expressed in Sf9 insect cells incubated f... 36876904

Literature References

PubMed DOI Target Context # Activities
32787140 10.1021/acs.jmedchem.0c00451 Plasmodium falciparum 13
32787140 10.1021/acs.jmedchem.0c00451 Unchecked 3
36876904 10.1021/acs.jmedchem.2c02068 Unchecked 3
36876904 10.1021/acs.jmedchem.2c02068 HT-22 1
36876904 10.1021/acs.jmedchem.2c02068 Glycogen synthase kinase-3 beta 1
36876904 10.1021/acs.jmedchem.2c02068 Dual specificity tyrosine-phosphorylation-regulated kinase 4 1
36876904 10.1021/acs.jmedchem.2c02068 Dual specificity tyrosine-phosphorylation-regulated kinase 3 1
36876904 10.1021/acs.jmedchem.2c02068 Dual specificity tyrosine-phosphorylation-regulated kinase 2 1
36876904 10.1021/acs.jmedchem.2c02068 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
36876904 10.1021/acs.jmedchem.2c02068 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
36876904 10.1021/acs.jmedchem.2c02068 Dual specificity protein kinase CLK4 1
36876904 10.1021/acs.jmedchem.2c02068 Dual specificity protein kinase CLK3 1
36876904 10.1021/acs.jmedchem.2c02068 Dual specificity protein kinase CLK2 1
36876904 10.1021/acs.jmedchem.2c02068 Dual specificity protein kinase CLK1 1
36876904 10.1021/acs.jmedchem.2c02068 Casein kinase I isoform epsilon 1
36876904 10.1021/acs.jmedchem.2c02068 Cyclin-dependent kinase 5/CDK5 activator 1 1
32787140 10.1021/acs.jmedchem.0c00451 ADMET 1
32787140 10.1021/acs.jmedchem.0c00451 No relevant target 1

Data from ChEMBL 36 via Core Engine