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Compound Detail

CHEMBL5088511

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Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CCOc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5088511
Phase Preclinical
Structure Type MOL
InChI Key XQMMPFLQOCIGRW-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
3.05
ALogP
7
HBA
2
HBD
104.9
PSA (Ų)
0.57
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 C20H20N6O
MW 360.42
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.17

Activity Summary

IC50 4 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 9.0 8.23 1.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 8.05 8.05 9.0 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 5.99 5.99 1019.0 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 = 1.0 nM 9.0 Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as c... 33975430
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 9.0 nM 8.05 Inhibition of DYRK2 (unknown origin) using Ulight-MBP as substrate and ATP as co... 33975430
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 35.0 nM 7.46 Inhibition of wild type full length DYRK1A (unknown origin) in human U2OS cells ... 33975430
Cyclin-dependent kinase 9 IC50 = 1019.0 nM 5.99 Inhibition of CDK9 (unknown origin) using Ulight-MBP as substrate and ATP as co-... 33975430

Literature References

PubMed DOI Target Context # Activities
33975430 10.1021/acs.jmedchem.1c00023 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
33975430 10.1021/acs.jmedchem.1c00023 RS4-11 2
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