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Compound Detail

CHEMBL5084166

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Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C[C@@H](C)Oc1cccc(Br)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5084166
Phase Preclinical
Structure Type MOL
InChI Key POSGRZQCKOTBHE-LLVKDONJSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

454.3
MW (Da)
3.59
ALogP
8
HBA
2
HBD
117.8
PSA (Ų)
0.44
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 C20H20BrN7O
MW 454.33
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.98

Activity Summary

IC50 4 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 8.3 7.83 5.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 6.71 6.71 195.0 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 6.33 6.33 467.0 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 = 5.0 nM 8.3 Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as c... 33975430
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 44.0 nM 7.36 Inhibition of wild type full length DYRK1A (unknown origin) in human U2OS cells ... 33975430
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 195.0 nM 6.71 Inhibition of DYRK2 (unknown origin) using Ulight-MBP as substrate and ATP as co... 33975430
Cyclin-dependent kinase 9 IC50 = 467.0 nM 6.33 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 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