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Compound Detail

CHEMBL5090676

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Cc1nc(OCc2cncs2)c2c(-c3ccnc(N)c3)c[nH]c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5090676
Phase Preclinical
Structure Type MOL
InChI Key UBGUCDLLEIGHHP-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
2.95
ALogP
7
HBA
2
HBD
102.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14N6OS
MW 338.40
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.50

Activity Summary

IC50 7 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 9.0 9.0 1.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 8.7 8.7 2.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 7.92 7.87 12.0 2
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 7.62 7.62 24.0 1
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 7.0 7.0 99.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 6.44 6.44 360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 1.0 nM 9.0 Inhibition of DYRK1B (unknown origin) by TR FRET assay 34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 2.0 nM 8.7 Inhibition of DYRK2 (unknown origin) by TR FRET assay 34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 12.0 nM 7.92 Inhibition of DYRK1A (unknown origin) assessed as accumulation of ADP by ADP hun... 34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 15.0 nM 7.82 Inhibition of DYRK1A (unknown origin) by TR FRET assay 34143631
Dual specificity protein kinase CLK1 IC50 = 24.0 nM 7.62 Inhibition of CLK (unknown origin) by TR FRET assay 34143631
Dual specificity protein kinase TTK IC50 = 99.0 nM 7.0 Inhibition of TTK (unknown origin) by ADP hunter plus assay 34143631
Serine/threonine-protein kinase pim-1 IC50 = 360.0 nM 6.44 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 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 pim-1 1
34143631 10.1021/acs.jmedchem.1c00024 Dual specificity protein kinase TTK 1
34143631 10.1021/acs.jmedchem.1c00024 Dual specificity tyrosine-phosphorylation-regulated kinase 2 1
34143631 10.1021/acs.jmedchem.1c00024 Dual specificity protein kinase CLK1 1

Data from ChEMBL 36 via Core Engine