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Compound Detail

CHEMBL5091510

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Cc1nc(OCc2ccsc2)c2c(-c3ccnc(N)c3)c[nH]c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5091510
Phase Preclinical
Structure Type MOL
InChI Key BWRQNVDGLTUELI-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
3.55
ALogP
6
HBA
2
HBD
89.7
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 C17H15N5OS
MW 337.41
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.88

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 1A
CHEMBL2292
 IC50 8.22 8.135 6.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 8.1 8.1 8.0 1
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 7.77 7.77 17.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 7.1 7.1 79.0 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 5.72 5.72 1900.0 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 1A IC50 = 6.0 nM 8.22 Inhibition of DYRK1A (unknown origin) assessed as accumulation of ADP by ADP hun... 34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 8.0 nM 8.1 Inhibition of DYRK2 (unknown origin) by TR FRET assay 34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 9.0 nM 8.05 Inhibition of DYRK1A (unknown origin) by TR FRET assay 34143631
Dual specificity protein kinase CLK1 IC50 = 17.0 nM 7.77 Inhibition of CLK (unknown origin) by TR FRET assay 34143631
Serine/threonine-protein kinase pim-1 IC50 = 79.0 nM 7.1 Inhibition of PIM1 (unknown origin) by ADP hunter plus assay 34143631
Cyclin-dependent kinase 9 IC50 = 1900.0 nM 5.72 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 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 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