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Compound Detail

CHEMBL4778153

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CC(C)(C)c1ccc(-c2coc3ccc(-c4cn[nH]n4)nc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4778153
Phase Preclinical
Structure Type MOL
InChI Key KTGZHJWTKLQHBK-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
4.58
ALogP
4
HBA
1
HBD
67.6
PSA (Ų)
0.59
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 C19H18N4O
MW 318.38
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.73

Activity Summary

IC50 5 meas. best 6.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homeodomain-interacting protein kinase 2
CHEMBL4576
 IC50 6.91 6.91 123.0 1
Homeodomain-interacting protein kinase 3
CHEMBL4577
 IC50 6.55 6.55 283.0 1
Homeodomain-interacting protein kinase 1
CHEMBL5427
 IC50 6.54 6.54 285.0 1
Mitogen-activated protein kinase kinase kinase 9
CHEMBL2872
 IC50 4.82 4.82 15000.0 1
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homeodomain-interacting protein kinase 2 IC50 = 123.0 nM 6.91 Inhibition of human recombinant HIPK2 using myelin substrate by radiometric scin... 33636538
Homeodomain-interacting protein kinase 3 IC50 = 283.0 nM 6.55 Inhibition of human recombinant HIPK3 using myelin substrate by radiometric scin... 33636538
Homeodomain-interacting protein kinase 1 IC50 = 285.0 nM 6.54 Inhibition of human recombinant HIPK1 using myelin substrate by radiometric scin... 33636538
Mitogen-activated protein kinase kinase kinase 9 IC50 = 15000.0 nM 4.82 Inhibition of MLK1 (unknown origin) by NanoBRET cellular target engagement assay 33636538
Dual specificity protein kinase CLK4 IC50 = 40000.0 nM 4.4 Inhibition of CLK4 (unknown origin) by NanoBRET cellular target engagement assay 33636538

Literature References

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