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Compound Detail

CHEMBL4777288

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CC(C)(C)c1ccc(-c2coc3ccc(-c4cn[nH]c4)nc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4777288
Phase Preclinical
Structure Type MOL
InChI Key OOLXXVMFVSTNLJ-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
5.18
ALogP
3
HBA
1
HBD
54.7
PSA (Ų)
0.55
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N3O
MW 317.39
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.94

Activity Summary

IC50 10 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homeodomain-interacting protein kinase 2
CHEMBL4576
 IC50 6.92 6.92 119.0 1
Homeodomain-interacting protein kinase 1
CHEMBL5427
 IC50 6.61 6.61 248.0 1
Homeodomain-interacting protein kinase 3
CHEMBL4577
 IC50 6.32 6.32 476.0 1
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 6.02 6.02 946.0 1
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 5.85 5.3 1427.0 2
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 5.83 5.085 1467.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 4.37 4.37 43000.0 1
Dual specificity protein kinase CLK3
CHEMBL4226
 IC50 4.37 4.37 43000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homeodomain-interacting protein kinase 2 IC50 = 119.0 nM 6.92 Inhibition of human recombinant HIPK2 using myelin substrate by radiometric scin... 33636538
Homeodomain-interacting protein kinase 1 IC50 = 248.0 nM 6.61 Inhibition of human recombinant HIPK1 using myelin substrate by radiometric scin... 33636538
Homeodomain-interacting protein kinase 3 IC50 = 476.0 nM 6.32 Inhibition of human recombinant HIPK3 using myelin substrate by radiometric scin... 33636538
Dual specificity protein kinase CLK1 IC50 = 946.0 nM 6.02 Inhibition of human recombinant CLK1 using ERMRPRKRQGSVR substrate by radiometri... 33636538
Dual specificity protein kinase CLK2 IC50 = 1427.0 nM 5.85 Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometr... 33636538
Dual specificity protein kinase CLK4 IC50 = 1467.0 nM 5.83 Inhibition of human recombinant CLK4 using YRRAAVPPSPSLS substrate by radiometri... 33636538
Dual specificity protein kinase CLK2 IC50 = 18000.0 nM 4.75 Inhibition of CLK2 (unknown origin) by NanoBRET cellular target engagement assay 33636538
Dual specificity protein kinase CLK3 IC50 = 43000.0 nM 4.37 Inhibition of CLK3 (unknown origin) by NanoBRET cellular target engagement assay 33636538
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 43000.0 nM 4.37 Inhibition of DYRK1A (unknown origin) by NanoBRET cellular target engagement ass... 33636538
Dual specificity protein kinase CLK4 IC50 = 46000.0 nM 4.34 Inhibition of CLK4 (unknown origin) by NanoBRET cellular target engagement assay 33636538

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5058564 Fibroblast 8
- 10.6019/CHEMBL5058564 HEK-293T 8
- 10.6019/CHEMBL5303304 Fibroblast 7
- 10.6019/CHEMBL5303304 U2OS 7
- 10.6019/CHEMBL5058564 U2OS 6
- 10.6019/CHEMBL5303304 HEK-293T 5
33636538 10.1016/j.ejmech.2021.113299 Dual specificity protein kinase CLK2 2
33636538 10.1016/j.ejmech.2021.113299 Dual specificity tyrosine-phosphorylation-regulated kinase 2 2
33636538 10.1016/j.ejmech.2021.113299 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2
33636538 10.1016/j.ejmech.2021.113299 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
33636538 10.1016/j.ejmech.2021.113299 Dual specificity protein kinase CLK4 2
33636538 10.1016/j.ejmech.2021.113299 Dual specificity protein kinase CLK3 2
33636538 10.1016/j.ejmech.2021.113299 Dual specificity protein kinase CLK1 2
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 Mitogen-activated protein kinase kinase kinase 9 1
33636538 10.1016/j.ejmech.2021.113299 Mitogen-activated protein kinase kinase kinase 10 1
33636538 10.1016/j.ejmech.2021.113299 Mitogen-activated protein kinase kinase kinase 11 1
33636538 10.1016/j.ejmech.2021.113299 Cyclin-dependent kinase-like 3 1
33636538 10.1016/j.ejmech.2021.113299 Homeodomain-interacting protein kinase 4 1

Data from ChEMBL 36 via Core Engine