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Compound Detail

CHEMBL5092245

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COc1nc(C)nc2[nH]cc(-c3ccnc(C)c3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5092245
Phase Preclinical
Structure Type MOL
InChI Key SOHWYEVCBPDAIO-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

254.3
MW (Da)
2.65
ALogP
4
HBA
1
HBD
63.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14N4O
MW 254.29
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.71

Activity Summary

IC50 5 meas. best 7.52
Ki 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 Ki 7.7 7.7 20.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 7.52 7.46 30.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 7.4 7.4 40.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 6.52 6.52 300.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 5.02 5.02 9600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A Ki = 20.0 nM 7.7 Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant by A... 34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 30.0 nM 7.52 Inhibition of DYRK1A (unknown origin) by TR FRET assay 34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 40.0 nM 7.4 Inhibition of DYRK1A (unknown origin) assessed as accumulation of ADP by ADP hun... 34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 40.0 nM 7.4 Inhibition of DYRK1B (unknown origin) by TR FRET assay 34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 300.0 nM 6.52 Inhibition of DYRK2 (unknown origin) by ADP hunter plus assay 34143631
Serine/threonine-protein kinase pim-1 IC50 = 9600.0 nM 5.02 Inhibition of PIM1 (unknown origin) by ADP hunter plus assay 34143631

Literature References

PubMed DOI Target Context # Activities
34143631 10.1021/acs.jmedchem.1c00024 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 3
34143631 10.1021/acs.jmedchem.1c00024 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
34143631 10.1021/acs.jmedchem.1c00024 Dual specificity tyrosine-phosphorylation-regulated kinase 2 1
34143631 10.1021/acs.jmedchem.1c00024 Cyclin-dependent kinase 9 1
34143631 10.1021/acs.jmedchem.1c00024 Serine/threonine-protein kinase PAK 4 1
34143631 10.1021/acs.jmedchem.1c00024 Serine/threonine-protein kinase pim-1 1
34143631 10.1021/acs.jmedchem.1c00024 Aurora kinase A 1

Data from ChEMBL 36 via Core Engine