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Compound Detail

CHEMBL2386764

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COC(=N)c1nc2ccc3ncnc(Nc4ccc(C)cc4)c3c2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2386764
Phase Preclinical
Structure Type MOL
InChI Key AVKKQBJQERVCTD-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
4.26
ALogP
7
HBA
2
HBD
83.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15N5OS
MW 349.42
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.11

Activity Summary

IC50 8 meas. best 9.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 9.01 9.01 1.0 4
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 8.55 8.55 2.8 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 0.98 nM 9.01 Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of ... 24900699
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 0.98 nM 9.01 HotSpot Technology Assay: The DYRK1A and DYRK1B kinase assays to determine IC50 ... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 0.98 nM 9.01 Inhibition of human DYRK1A using [33P]-ATP incubated for 120 mins 27766861
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 0.98 nM 9.01 Inhibition of DYRK1A (unknown origin) 34742016
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 2.83 nM 8.55 Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of ... 24900699
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 2.83 nM 8.55 HotSpot Technology Assay: The DYRK1A and DYRK1B kinase assays to determine IC50 ... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 2.83 nM 8.55 Inhibition of human DYRK1B using [33P]-ATP incubated for 120 mins 27766861
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 2.83 nM 8.55 Inhibition of DYRK1B (unknown origin) 34742016

Literature References

PubMed DOI Target Context # Activities
24900699 10.1021/ml400137s Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
24900699 10.1021/ml400137s Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
27766861 10.1021/acs.jmedchem.6b01083 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
27766861 10.1021/acs.jmedchem.6b01083 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
34742016 10.1016/j.ejmech.2021.113949 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
34742016 10.1016/j.ejmech.2021.113949 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1

Data from ChEMBL 36 via Core Engine