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Compound Detail

CHEMBL4778370

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c1ccc(-c2ccc(-c3coc4ccc(-c5cn[nH]c5)nc34)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4778370
Phase Preclinical
Structure Type MOL
InChI Key LDNVJIDFNXGSGT-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
5.55
ALogP
3
HBA
1
HBD
54.7
PSA (Ų)
0.47
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H15N3O
MW 337.38
Aromatic Rings 5
Heavy Atoms 26
NP-Likeness -0.69

Activity Summary

IC50 6 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 6.94 6.94 114.0 1
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 6.9 6.9 126.0 1
Homeodomain-interacting protein kinase 2
CHEMBL4576
 IC50 6.76 6.76 172.0 1
Homeodomain-interacting protein kinase 1
CHEMBL5427
 IC50 6.56 6.56 278.0 1
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 6.28 6.28 529.0 1
Homeodomain-interacting protein kinase 3
CHEMBL4577
 IC50 6.09 6.09 807.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK1 IC50 = 114.0 nM 6.94 Inhibition of human recombinant CLK1 using ERMRPRKRQGSVR substrate by radiometri... 33636538
Dual specificity protein kinase CLK4 IC50 = 126.0 nM 6.9 Inhibition of human recombinant CLK4 using YRRAAVPPSPSLS substrate by radiometri... 33636538
Homeodomain-interacting protein kinase 2 IC50 = 172.0 nM 6.76 Inhibition of human recombinant HIPK2 using myelin substrate by radiometric scin... 33636538
Homeodomain-interacting protein kinase 1 IC50 = 278.0 nM 6.56 Inhibition of human recombinant HIPK1 using myelin substrate by radiometric scin... 33636538
Dual specificity protein kinase CLK2 IC50 = 529.0 nM 6.28 Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometr... 33636538
Homeodomain-interacting protein kinase 3 IC50 = 807.0 nM 6.09 Inhibition of human recombinant HIPK3 using myelin substrate by radiometric scin... 33636538

Literature References

PubMed DOI Target Context # Activities
33636538 10.1016/j.ejmech.2021.113299 Dual specificity protein kinase CLK1 1
33636538 10.1016/j.ejmech.2021.113299 Dual specificity protein kinase CLK2 1
33636538 10.1016/j.ejmech.2021.113299 Dual specificity protein kinase CLK3 1
33636538 10.1016/j.ejmech.2021.113299 Dual specificity protein kinase CLK4 1
33636538 10.1016/j.ejmech.2021.113299 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
33636538 10.1016/j.ejmech.2021.113299 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
33636538 10.1016/j.ejmech.2021.113299 Dual specificity tyrosine-phosphorylation-regulated kinase 2 1
33636538 10.1016/j.ejmech.2021.113299 Homeodomain-interacting protein kinase 1 1
33636538 10.1016/j.ejmech.2021.113299 Homeodomain-interacting protein kinase 2 1
33636538 10.1016/j.ejmech.2021.113299 Homeodomain-interacting protein kinase 3 1

Data from ChEMBL 36 via Core Engine