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Compound Detail

CHEMBL5081341

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

Basic Information

ChEMBL ID CHEMBL5081341
Phase Preclinical
Structure Type MOL
InChI Key MOYYMSNZEWQWQJ-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

255.3
MW (Da)
1.92
ALogP
5
HBA
2
HBD
89.7
PSA (Ų)
0.73
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 C13H13N5O
MW 255.28
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.08

Activity Summary

IC50 7 meas. best 7.75
Ki 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 Ki 8.0 8.0 10.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 7.75 7.725 18.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 7.66 7.66 22.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 7.22 7.205 60.0 2
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 5.55 5.55 2800.0 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 5.36 5.36 4400.0 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 = 10.0 nM 8.0 Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant by A... 34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 18.0 nM 7.75 Inhibition of DYRK1A (unknown origin) by TR FRET assay 34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 20.0 nM 7.7 Inhibition of DYRK1A (unknown origin) assessed as accumulation of ADP by ADP hun... 34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 22.0 nM 7.66 Inhibition of DYRK1B (unknown origin) by TR FRET assay 34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 60.0 nM 7.22 Inhibition of DYRK2 (unknown origin) by ADP hunter plus assay 34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 65.0 nM 7.19 Inhibition of DYRK2 (unknown origin) by TR FRET assay 34143631
Serine/threonine-protein kinase pim-1 IC50 = 2800.0 nM 5.55 Inhibition of PIM1 (unknown origin) by ADP hunter plus assay 34143631
Cyclin-dependent kinase 9 IC50 = 4400.0 nM 5.36 Inhibition of CDK9 (unknown origin) by TR FRET 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 2 2
34143631 10.1021/acs.jmedchem.1c00024 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 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