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Compound Detail

CHEMBL1892019

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Clc1ccc(CNc2nccc(-c3ccc4[nH]ncc4c3)n2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1892019
Phase Preclinical
Structure Type MOL
InChI Key MQJVDVMWBFSFHI-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

370.2
MW (Da)
4.94
ALogP
4
HBA
2
HBD
66.5
PSA (Ų)
0.53
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 C18H13Cl2N5
MW 370.24
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.80

Activity Summary

IC50 8 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 7.52 7.52 30.0 2
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 7.39 7.39 41.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 6.9 6.9 125.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 6.89 6.685 129.0 2
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 6.72 6.72 190.0 1
Dual specificity protein kinase CLK3
CHEMBL4226
 IC50 5.53 5.53 2934.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK4 IC50 = 30.0 nM 7.52 Inhibition of CLK4 (unknown origin) 23642479
Dual specificity protein kinase CLK4 IC50 = 30.0 nM 7.52 Inhibition of CLK4 (unknown origin) by bioluminescence assay 23642479
Dual specificity protein kinase CLK1 IC50 = 41.0 nM 7.39 Inhibition of CLK1 (unknown origin) 23642479
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 125.0 nM 6.9 Inhibition of DYRK1B (unknown origin) 23642479
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 129.0 nM 6.89 Inhibition of DYRK1A (unknown origin) 23642479
Dual specificity protein kinase CLK2 IC50 = 190.0 nM 6.72 Inhibition of CLK2 (unknown origin) 23642479
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 330.0 nM 6.48 Inhibition of DYRK1A (unknown origin) by bioluminescence assay 23642479
Dual specificity protein kinase CLK3 IC50 = 2934.0 nM 5.53 Inhibition of CLK3 (unknown origin) 23642479

Literature References

PubMed DOI Target Context # Activities
23642479 10.1016/j.bmcl.2013.02.096 Dual specificity protein kinase CLK4 3
23642479 10.1016/j.bmcl.2013.02.096 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 3
23642479 10.1016/j.bmcl.2013.02.096 Dual specificity protein kinase CLK3 2
23642479 10.1016/j.bmcl.2013.02.096 Dual specificity protein kinase CLK1 2
23642479 10.1016/j.bmcl.2013.02.096 Dual specificity protein kinase CLK2 2
23642479 10.1016/j.bmcl.2013.02.096 Unchecked 2
23642479 10.1016/j.bmcl.2013.02.096 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2
23642479 10.1016/j.bmcl.2013.02.096 Rho-associated protein kinase 1 1
23642479 10.1016/j.bmcl.2013.02.096 Serine/threonine-protein kinase RIO2 1
23642479 10.1016/j.bmcl.2013.02.096 Serine/threonine-protein kinase RIO1 1
23642479 10.1016/j.bmcl.2013.02.096 Interleukin-1 receptor-associated kinase 3 1
23642479 10.1016/j.bmcl.2013.02.096 Inhibitor of nuclear factor kappa-B kinase subunit alpha 1
23642479 10.1016/j.bmcl.2013.02.096 Insulin-like growth factor 1 receptor 1
23642479 10.1016/j.bmcl.2013.02.096 Hormonally up-regulated neu tumor-associated kinase 1
23642479 10.1016/j.bmcl.2013.02.096 Homeodomain-interacting protein kinase 4 1
23642479 10.1016/j.bmcl.2013.02.096 Glycogen synthase kinase-3 beta 1
23642479 10.1016/j.bmcl.2013.02.096 Mitogen-activated protein kinase 7 1
23642479 10.1016/j.bmcl.2013.02.096 Dual specificity tyrosine-phosphorylation-regulated kinase 2 1
23642479 10.1016/j.bmcl.2013.02.096 Discoidin domain-containing receptor 2 1
23642479 10.1016/j.bmcl.2013.02.096 Casein kinase I isoform alpha 1

Data from ChEMBL 36 via Core Engine