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Compound Detail

CHEMBL5203374

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NC(=O)c1cc2c(-c3ccc(C(=O)NCc4ccccc4O)s3)cccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5203374
Phase Preclinical
Structure Type MOL
InChI Key BUMZHZANOYKXNE-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
4.36
ALogP
5
HBA
3
HBD
92.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16N2O3S2
MW 408.50
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.17

Activity Summary

IC50 2 meas. best 5.47
Ki 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 Ki 8.0 8.0 9.9 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 Ki 7.18 7.18 65.3 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 5.47 5.47 3400.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 5.36 5.36 4400.0 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 = 9.9 nM 8.0 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 = 65.3 nM 7.18 Inhibition of human DYRK1B incubated for 130 mins in presence of ATP by ADP-Glo ... 35504513
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 3400.0 nM 5.47 Inhibition of NanoLuc-fused human DYRK1B expressed in HEK293T cells using Nano-G... 35504513
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 4400.0 nM 5.36 Inhibition of NanoLuc-fused human DYRK1A expressed in HEK293 cells using Nano-Gl... 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