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Compound Detail

CHEMBL1604618

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Cc1ccc(CNc2ncnc3ccc(-c4ccc(CO)o4)cc23)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1604618
Phase Preclinical
Structure Type MOL
InChI Key ROCFOIBAEVAOLQ-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
3.90
ALogP
6
HBA
2
HBD
84.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N3O3
MW 335.36
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.98

Activity Summary

IC50 8 meas. best 6.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 6.87 6.87 136.0 3
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 5.82 5.82 1522.0 2
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 5.78 5.78 1648.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 5.36 5.36 4420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK4 IC50 = 136.0 nM 6.87 Inhibition of Clk4 kinase using ATP as substrate by 33P radiolabeled kinase assa... 21450467
Dual specificity protein kinase CLK4 IC50 = 136.0 nM 6.87 Inhibition of CLK4 (unknown origin) 35872347
Dual specificity protein kinase CLK4 IC50 = 136.0 nM 6.87 Inhibition of human CLK4 34519506
Dual specificity protein kinase CLK1 IC50 = 1522.0 nM 5.82 Inhibition of Clk1 kinase using ATP as substrate by 33P radiolabeled kinase assa... 21450467
Dual specificity protein kinase CLK1 IC50 = 1522.0 nM 5.82 Inhibition of human CLK1 34519506
Dual specificity protein kinase CLK2 IC50 = 1648.0 nM 5.78 Inhibition of Clk2 kinase using ATP as substrate by 33P radiolabeled kinase assa... 21450467
Dual specificity protein kinase CLK2 IC50 = 1648.0 nM 5.78 Inhibition of human CLK2 34519506
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 4420.0 nM 5.36 Inhibition of Dyrk1B kinase using ATP as substrate by 33P radiolabeled kinase as... 21450467

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 HEK-293T 4
- 10.6019/CHEMBL5303304 U2OS 3
- 10.6019/CHEMBL5303304 Fibroblast 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL5058564 Fibroblast 2
- 10.6019/CHEMBL5058564 HEK-293T 1
- 10.6019/CHEMBL5060014 Casein kinase I isoform delta 1
- 10.6019/CHEMBL5060014 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5060014 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5060014 Aurora kinase A 1
- 10.6019/CHEMBL5060014 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5058564 U2OS 1
21450467 10.1016/j.bmcl.2011.02.114 Dual specificity protein kinase CLK1 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
21450467 10.1016/j.bmcl.2011.02.114 Dual specificity protein kinase CLK4 1
21450467 10.1016/j.bmcl.2011.02.114 Dual specificity protein kinase CLK3 1
21450467 10.1016/j.bmcl.2011.02.114 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
21450467 10.1016/j.bmcl.2011.02.114 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1

Data from ChEMBL 36 via Core Engine