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Compound Detail

CHEMBL4575900

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Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C[C@@H](C)Oc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4575900
Phase Preclinical
Structure Type MOL
InChI Key PUGXENIKUPHCAF-CYBMUJFWSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
3.43
ALogP
7
HBA
2
HBD
104.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N6O
MW 374.45
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.93

Activity Summary

IC50 6 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 8.1 7.77 8.0 4
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 7.72 7.72 19.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 7.34 7.34 46.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 8.0 nM 8.1 Inhibition of DYRK1A (unknown origin) by TR-FRET assay 31404862
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 8.0 nM 8.1 Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as c... 33975430
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 12.0 nM 7.92 Inhibition of DYRK1A (unknown origin) by ADP assay 31404862
Dual specificity protein kinase CLK1 IC50 = 19.0 nM 7.72 Inhibition of CLK1 (unknown origin) by TR-FRET assay 31404862
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 46.0 nM 7.34 Inhibition of DYRK2 (unknown origin) using Ulight-MBP as substrate and ATP as co... 33975430
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 111.0 nM 6.96 Inhibition of wild type full length DYRK1A (unknown origin) in human U2OS cells ... 33975430

Literature References

PubMed DOI Target Context # Activities
31404862 10.1016/j.ejmech.2019.111569 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
33975430 10.1021/acs.jmedchem.1c00023 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
31404862 10.1016/j.ejmech.2019.111569 Dual specificity protein kinase CLK1 1
31404862 10.1016/j.ejmech.2019.111569 Mus musculus 1
33975430 10.1021/acs.jmedchem.1c00023 Cyclin-dependent kinase 9 1
33975430 10.1021/acs.jmedchem.1c00023 Dual specificity tyrosine-phosphorylation-regulated kinase 2 1

Data from ChEMBL 36 via Core Engine