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Compound Detail

CHEMBL5401391

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CNc1ncc2cc(-c3ccccc3Cl)c(=O)n(CCCCN)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5401391
Phase Preclinical
Structure Type MOL
InChI Key DVQJNPZTPKFTFL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

357.9
MW (Da)
2.89
ALogP
6
HBA
2
HBD
85.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20ClN5O
MW 357.85
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.02

Activity Summary

IC50 3 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase SIK1
CHEMBL6082
 IC50 7.7 7.7 20.0 1
Serine/threonine-protein kinase SIK3
CHEMBL6149
 IC50 7.6 7.6 25.0 1
Serine/threonine-protein kinase SIK2
CHEMBL5699
 IC50 7.13 7.13 74.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase SIK1 IC50 = 20.0 nM 7.7 Inhibition of full length NanoLuc fused SIK1 (unknown origin) transfected in HEK... 37094449
Serine/threonine-protein kinase SIK3 IC50 = 25.0 nM 7.6 Inhibition of full length NanoLuc fused SIK3 (unknown origin) transfected in HEK... 37094449
Serine/threonine-protein kinase SIK2 IC50 = 74.0 nM 7.13 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 SIK2 5
37094449 10.1016/j.ejmech.2023.115347 SK-OV-3 2
37094449 10.1016/j.ejmech.2023.115347 HCT-116 2
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 SIK3 1

Data from ChEMBL 36 via Core Engine