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Compound Detail

CHEMBL1885748

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Clc1cc(Cl)cc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1885748
Phase Preclinical
Structure Type MOL
InChI Key JQSJAVBMIMDUFO-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

374.2
MW (Da)
4.79
ALogP
5
HBA
1
HBD
56.3
PSA (Ų)
0.71
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 C18H13Cl2N3O2
MW 374.23
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.83

Activity Summary

IC50 11 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 7.17 7.0767 68.0 3
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 7.17 7.17 68.0 2
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 6.64 6.64 231.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 6.55 6.2267 282.0 3
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 5.94 5.94 1156.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK4 IC50 = 68.0 nM 7.17 Inhibition of CLK4 (unknown origin) 23642479
Dual specificity protein kinase CLK1 IC50 = 68.0 nM 7.17 Inhibition of CLK1 (unknown origin) 23642479
Dual specificity protein kinase CLK1 IC50 = 68.0 nM 7.17 Inhibition of human CLK1 34519506
Dual specificity protein kinase CLK4 IC50 = 68.0 nM 7.17 Inhibition of human CLK4 34519506
Dual specificity protein kinase CLK4 IC50 = 130.0 nM 6.89 Inhibition of CLK4 (unknown origin) by bioluminescence assay 23642479
Dual specificity protein kinase CLK2 IC50 = 231.0 nM 6.64 Inhibition of CLK2 (unknown origin) 23642479
Dual specificity protein kinase CLK2 IC50 = 231.0 nM 6.64 Inhibition of human CLK2 34519506
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 282.0 nM 6.55 Inhibition of DYRK1A (unknown origin) 23642479
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 282.0 nM 6.55 Inhibiton of human DYRK1A 34519506
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 1156.0 nM 5.94 Inhibition of DYRK1B (unknown origin) 23642479
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 2600.0 nM 5.58 Inhibition of DYRK1A (unknown origin) by bioluminescence assay 23642479

Literature References

PubMed DOI Target Context # Activities
23642479 10.1016/j.bmcl.2013.02.096 Unchecked 18
23642479 10.1016/j.bmcl.2013.02.096 Plasma 6
23642479 10.1016/j.bmcl.2013.02.096 ADMET 4
23642479 10.1016/j.bmcl.2013.02.096 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 3
23642479 10.1016/j.bmcl.2013.02.096 Glutamate NMDA receptor 3
23642479 10.1016/j.bmcl.2013.02.096 Dual specificity protein kinase CLK4 3
23642479 10.1016/j.bmcl.2013.02.096 Dual specificity protein kinase CLK2 2
23642479 10.1016/j.bmcl.2013.02.096 Dual specificity protein kinase CLK1 2
23642479 10.1016/j.bmcl.2013.02.096 No relevant target 2
23642479 10.1016/j.bmcl.2013.02.096 Sodium-dependent dopamine transporter 1
23642479 10.1016/j.bmcl.2013.02.096 Alpha-2A adrenergic receptor 1
23642479 10.1016/j.bmcl.2013.02.096 Sodium-dependent noradrenaline transporter 1
23642479 10.1016/j.bmcl.2013.02.096 Adenosine receptor A1 1
23642479 10.1016/j.bmcl.2013.02.096 Voltage-gated inwardly rectifying potassium channel KCNH2 1
23642479 10.1016/j.bmcl.2013.02.096 Alpha-1A adrenergic receptor 1
23642479 10.1016/j.bmcl.2013.02.096 D(3) dopamine receptor 1
23642479 10.1016/j.bmcl.2013.02.096 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
34519506 10.1021/acs.jmedchem.1c00985 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
23642479 10.1016/j.bmcl.2013.02.096 Cannabinoid receptor 1 1
23642479 10.1016/j.bmcl.2013.02.096 Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine