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Compound Detail

CHEMBL4087125

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Oc1ccc(-c2c[nH]c3ncc(-c4ccc(-c5nnn[nH]5)cc4)cc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4087125
Phase Preclinical
Structure Type MOL
InChI Key XVVPNHZWUXCHJE-UHFFFAOYSA-N
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
3.78
ALogP
5
HBA
3
HBD
103.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14N6O
MW 354.37
Aromatic Rings 5
Heavy Atoms 27
NP-Likeness -0.80

Activity Summary

IC50 3 meas. best 7.38
EC50 1 meas. best 4.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 7.38 7.38 42.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 7.07 7.07 86.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 6.39 6.39 408.0 1
Dual specificity protein kinase CLK1
CHEMBL4224
 EC50 4.16 4.16 70000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 42.0 nM 7.38 Inhibition of DYRK1B (unknown origin) using woodtide as substrate after 40 mins ... 28206758
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 86.0 nM 7.07 Inhibition of DYRK1A (unknown origin) using woodtide as substrate after 10 mins ... 28206758
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 408.0 nM 6.39 Inhibition of DYRK2 (unknown origin) using woodtide as substrate after 40 mins i... 28206758
Dual specificity protein kinase CLK1 EC50 = 70000.0 nM 4.16 Inhibition of CLK1 (unknown origin) using KKGRSRSRSRSRSR as substrate after 40 m... 28206758

Literature References

PubMed DOI Target Context # Activities
28206758 10.1021/acs.jmedchem.6b01840 Unchecked 6
28206758 10.1021/acs.jmedchem.6b01840 Dual specificity protein kinase CLK1 1
28206758 10.1021/acs.jmedchem.6b01840 Dual specificity tyrosine-phosphorylation-regulated kinase 2 1
28206758 10.1021/acs.jmedchem.6b01840 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
28206758 10.1021/acs.jmedchem.6b01840 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1

Data from ChEMBL 36 via Core Engine