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Compound Detail

CHEMBL5409353

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CNc1ncc2cc(-c3cc(Br)ccc3Br)c(=O)n(CCCCN)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5409353
Phase Preclinical
Structure Type MOL
InChI Key FEWQJQIZQOZLRR-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

481.2
MW (Da)
3.76
ALogP
6
HBA
2
HBD
85.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19Br2N5O
MW 481.19
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.87

Activity Summary

IC50 3 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase SIK1
CHEMBL6082
 IC50 6.37 6.37 429.0 1
Serine/threonine-protein kinase SIK3
CHEMBL6149
 IC50 5.92 5.92 1200.0 1
Serine/threonine-protein kinase SIK2
CHEMBL5699
 IC50 5.57 5.57 2700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase SIK1 IC50 = 429.0 nM 6.37 Inhibition of full length NanoLuc fused SIK1 (unknown origin) transfected in HEK... 37094449
Serine/threonine-protein kinase SIK3 IC50 = 1200.0 nM 5.92 Inhibition of full length NanoLuc fused SIK3 (unknown origin) transfected in HEK... 37094449
Serine/threonine-protein kinase SIK2 IC50 = 2700.0 nM 5.57 Inhibition of full length NanoLuc fused SIK2 (unknown origin) transfected in HEK... 37094449

Literature References

PubMed DOI Target Context # Activities
37094449 10.1016/j.ejmech.2023.115347 Serine/threonine-protein kinase 4 1
37094449 10.1016/j.ejmech.2023.115347 Serine/threonine-protein kinase 3 1
37094449 10.1016/j.ejmech.2023.115347 Serine/threonine-protein kinase 24 1
37094449 10.1016/j.ejmech.2023.115347 Serine/threonine-protein kinase 26 1
37094449 10.1016/j.ejmech.2023.115347 Serine/threonine-protein kinase PAK 1 1
37094449 10.1016/j.ejmech.2023.115347 Serine/threonine-protein kinase SIK1 1
37094449 10.1016/j.ejmech.2023.115347 Serine/threonine-protein kinase SIK2 1
37094449 10.1016/j.ejmech.2023.115347 Serine/threonine-protein kinase SIK3 1

Data from ChEMBL 36 via Core Engine