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Compound Detail

CHEMBL5405960

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CN1CC(Oc2cnc(C#N)cc2-c2ccn3nc(NC(=O)C4CC4)cc3c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5405960
Phase Preclinical
Structure Type MOL
InChI Key OYDTWNVVTPPDDO-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
2.31
ALogP
7
HBA
1
HBD
95.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C21H20N6O2
MW 388.43
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.22

Activity Summary

IC50 9 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase SIK2
CHEMBL5699
 IC50 8.72 8.2933 1.9 3
Serine/threonine-protein kinase SIK1
CHEMBL6082
 IC50 8.51 7.85 3.1 3
Serine/threonine-protein kinase SIK3
CHEMBL6149
 IC50 7.16 6.4467 70.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase SIK2 IC50 = 1.9 nM 8.72 Inhibition of SIK2 (unknown origin) 38552030
Serine/threonine-protein kinase SIK2 IC50 = 2.3 nM 8.64 Inhibition of SIK2 (unknown origin) using AMARA as substrate buffer incubated fo... 37467565
Serine/threonine-protein kinase SIK1 IC50 = 3.1 nM 8.51 Inhibition of SIK1 (unknown origin) 38552030
Serine/threonine-protein kinase SIK1 IC50 = 7.3 nM 8.14 Inhibition of SIK1 (unknown origin) using AMARA as substrate buffer incubated fo... 37467565
Serine/threonine-protein kinase SIK2 IC50 = 30.0 nM 7.52 Inhibition of SIK2 (unknown origin) using AMARA as substrate buffer incubated fo... 37467565
Serine/threonine-protein kinase SIK3 IC50 = 70.0 nM 7.16 Inhibition of SIK3 (unknown origin) 38552030
Serine/threonine-protein kinase SIK1 IC50 = 126.0 nM 6.9 Inhibition of SIK1 (unknown origin) using AMARA as substrate buffer incubated fo... 37467565
Serine/threonine-protein kinase SIK3 IC50 = 396.0 nM 6.4 Inhibition of SIK3 (unknown origin) using AMARA as substrate buffer incubated fo... 37467565
Serine/threonine-protein kinase SIK3 IC50 = 1665.0 nM 5.78 Inhibition of SIK3 (unknown origin) using AMARA as substrate buffer incubated fo... 37467565

Literature References

PubMed DOI Target Context # Activities
37467565 10.1016/j.bmc.2023.117414 Serine/threonine-protein kinase SIK2 2
37467565 10.1016/j.bmc.2023.117414 Serine/threonine-protein kinase SIK1 2
37467565 10.1016/j.bmc.2023.117414 Serine/threonine-protein kinase SIK3 2
38552030 10.1021/acs.jmedchem.3c02246 Serine/threonine-protein kinase SIK1 1
38552030 10.1021/acs.jmedchem.3c02246 Serine/threonine-protein kinase SIK2 1
38552030 10.1021/acs.jmedchem.3c02246 Serine/threonine-protein kinase SIK3 1

Data from ChEMBL 36 via Core Engine