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Compound Detail

CHEMBL4740998

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CC1(c2ccc(-c3coc4ccc(-c5cn[nH]c5)nc34)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4740998
Phase Preclinical
Structure Type MOL
InChI Key CJWBPPWAPHJBEQ-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
4.94
ALogP
3
HBA
1
HBD
54.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17N3O
MW 315.38
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.27

Activity Summary

IC50 6 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homeodomain-interacting protein kinase 2
CHEMBL4576
 IC50 7.17 7.17 68.0 1
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 6.81 6.81 155.0 1
Homeodomain-interacting protein kinase 1
CHEMBL5427
 IC50 6.66 6.66 220.0 1
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 6.51 6.51 308.0 1
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 6.5 6.5 320.0 1
Homeodomain-interacting protein kinase 3
CHEMBL4577
 IC50 6.36 6.36 441.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homeodomain-interacting protein kinase 2 IC50 = 68.0 nM 7.17 Inhibition of human recombinant HIPK2 using myelin substrate by radiometric scin... 33636538
Dual specificity protein kinase CLK2 IC50 = 155.0 nM 6.81 Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometr... 33636538
Homeodomain-interacting protein kinase 1 IC50 = 220.0 nM 6.66 Inhibition of human recombinant HIPK1 using myelin substrate by radiometric scin... 33636538
Dual specificity protein kinase CLK1 IC50 = 308.0 nM 6.51 Inhibition of human recombinant CLK1 using ERMRPRKRQGSVR substrate by radiometri... 33636538
Dual specificity protein kinase CLK4 IC50 = 320.0 nM 6.5 Inhibition of human recombinant CLK4 using YRRAAVPPSPSLS substrate by radiometri... 33636538
Homeodomain-interacting protein kinase 3 IC50 = 441.0 nM 6.36 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