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Compound Detail

CHEMBL5199700

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NC(=O)c1cc2c(-c3ccc(C(=O)NCc4ccc(N)cc4)s3)cccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5199700
Phase Preclinical
Structure Type MOL
InChI Key FKBYKVYDELTMBK-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
4.24
ALogP
5
HBA
3
HBD
98.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17N3O2S2
MW 407.52
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.33

Activity Summary

IC50 2 meas. best 5.57
Ki 2 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 Ki 7.57 7.57 26.8 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 Ki 6.73 6.73 186.6 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 5.57 5.57 2700.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 5.44 5.44 3600.0 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 = 26.8 nM 7.57 Inhibition of human DYRK1A incubated for 90 mins in presence of ATP by Z-LYTE ba... 35504513
Dual specificity tyrosine-phosphorylation-regulated kinase 1B Ki = 186.6 nM 6.73 Inhibition of human DYRK1B incubated for 130 mins in presence of ATP by ADP-Glo ... 35504513
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 2700.0 nM 5.57 Inhibition of NanoLuc-fused human DYRK1A expressed in HEK293 cells using Nano-Gl... 35504513
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 3600.0 nM 5.44 Inhibition of NanoLuc-fused human DYRK1B expressed in HEK293T cells using Nano-G... 35504513

Literature References

PubMed DOI Target Context # Activities
35504513 10.1016/j.bmcl.2022.128764 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
35504513 10.1016/j.bmcl.2022.128764 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2

Data from ChEMBL 36 via Core Engine