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Compound Detail

CHEMBL3971170

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COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4F)c3c2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3971170
Phase Preclinical
Structure Type MOL
InChI Key RFRICXRVXVFZMF-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

387.8
MW (Da)
4.75
ALogP
7
HBA
2
HBD
83.8
PSA (Ų)
0.39
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 C17H11ClFN5OS
MW 387.83
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.59

Activity Summary

IC50 6 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 9.0 9.0 1.0 3
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 8.79 8.79 1.6 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 0.99 nM 9.0 HotSpot Technology Assay: The DYRK1A and DYRK1B kinase assays to determine IC50 ... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 0.99 nM 9.0 Inhibition of human DYRK1A using [33P]-ATP incubated for 120 mins 27766861
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 0.99 nM 9.0 Inhibition of DYRK1A (unknown origin) 34742016
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 1.63 nM 8.79 HotSpot Technology Assay: The DYRK1A and DYRK1B kinase assays to determine IC50 ... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 1.63 nM 8.79 Inhibition of human DYRK1B using [33P]-ATP incubated for 120 mins 27766861
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 1.63 nM 8.79 Inhibition of DYRK1B (unknown origin) 34742016

Literature References

PubMed DOI Target Context # Activities
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