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Compound Detail

CHEMBL4777533

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CC(C)(C)c1ccc(-c2coc3ccc(-c4nn[nH]n4)nc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4777533
Phase Preclinical
Structure Type MOL
InChI Key ODCXYSYHXJMMPY-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
3.97
ALogP
5
HBA
1
HBD
80.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17N5O
MW 319.37
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.98

Activity Summary

IC50 3 meas. best 6.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homeodomain-interacting protein kinase 2
CHEMBL4576
 IC50 6.45 6.45 357.0 1
Homeodomain-interacting protein kinase 1
CHEMBL5427
 IC50 6.26 6.26 545.0 1
Homeodomain-interacting protein kinase 3
CHEMBL4577
 IC50 6.14 6.14 720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homeodomain-interacting protein kinase 2 IC50 = 357.0 nM 6.45 Inhibition of human recombinant HIPK2 using myelin substrate by radiometric scin... 33636538
Homeodomain-interacting protein kinase 1 IC50 = 545.0 nM 6.26 Inhibition of human recombinant HIPK1 using myelin substrate by radiometric scin... 33636538
Homeodomain-interacting protein kinase 3 IC50 = 720.0 nM 6.14 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