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Compound Detail

CHEMBL5427025

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CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(CO)c(OC)c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5427025
Phase Preclinical
Structure Type MOL
InChI Key UNBNKYSPLOMIOY-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
3.42
ALogP
7
HBA
1
HBD
74.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N4O3
MW 378.43
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.18

Activity Summary

IC50 9 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase SIK2
CHEMBL5699
 IC50 8.62 8.62 2.4 1
Serine/threonine-protein kinase SIK3
CHEMBL6149
 IC50 8.43 8.43 3.7 1
Serine/threonine-protein kinase SIK1
CHEMBL6082
 IC50 8.39 8.39 4.1 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 7.62 7.62 23.8 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 7.38 7.38 41.8 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 IC50 6.99 6.99 102.0 1
TGF-beta receptor type-1
CHEMBL4439
 IC50 6.71 6.71 197.0 1
TGF-beta receptor type-2
CHEMBL4267
 IC50 5.9 5.9 1271.0 1
AMPK alpha1/beta2/gamma1
CHEMBL3038453
 IC50 5.67 5.67 2127.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase SIK2 IC50 = 2.4 nM 8.62 Inhibition of SIK2 (unknown origin) using AMARA peptide as substrate incubated f... 38147525
Serine/threonine-protein kinase SIK3 IC50 = 3.7 nM 8.43 Inhibition of human SIK3 isoform 1 (59 to 1321 residues) expressed in Sf9 insect... 38147525
Serine/threonine-protein kinase SIK1 IC50 = 4.1 nM 8.39 Inhibition of SIK1 (unknown origin) using AMARA peptide as substrate incubated f... 38147525
Tyrosine-protein kinase ABL1 IC50 = 23.8 nM 7.62 Inhibition of Abl1 (unknown origin) using poly (Glu,Tyr) as substrate incubated ... 38147525
Macrophage colony-stimulating factor 1 receptor IC50 = 41.8 nM 7.38 Inhibition of FMS (unknown origin) using poly (Glu,Tyr) as substrate incubated f... 38147525
Tyrosine-protein kinase Lyn IC50 = 102.0 nM 6.99 Inhibition of human LynA using poly (Glu,Tyr) as substrate incubated for 45 to 6... 38147525
TGF-beta receptor type-1 IC50 = 197.0 nM 6.71 Inhibition of ALK5 (unknown origin) using casein as substrate incubated for 45 t... 38147525
TGF-beta receptor type-2 IC50 = 1271.0 nM 5.9 Inhibition of TGFbetaR2 (unknown origin) autophosphorylation incubated for 45 to... 38147525
AMPK alpha1/beta2/gamma1 IC50 = 2127.0 nM 5.67 Inhibition of AMPK alpha1/beta2/gamma1 (unknown origin) using SAMStide as substr... 38147525

Literature References

PubMed DOI Target Context # Activities
38147525 10.1021/acs.jmedchem.3c01428 Serine/threonine-protein kinase SIK1 1
38147525 10.1021/acs.jmedchem.3c01428 Serine/threonine-protein kinase SIK2 1
38147525 10.1021/acs.jmedchem.3c01428 Serine/threonine-protein kinase SIK3 1
38147525 10.1021/acs.jmedchem.3c01428 Tyrosine-protein kinase ABL1 1
38147525 10.1021/acs.jmedchem.3c01428 TGF-beta receptor type-1 1
38147525 10.1021/acs.jmedchem.3c01428 AMPK alpha1/beta2/gamma1 1
38147525 10.1021/acs.jmedchem.3c01428 Macrophage colony-stimulating factor 1 receptor 1
38147525 10.1021/acs.jmedchem.3c01428 Tyrosine-protein kinase Lyn 1
38147525 10.1021/acs.jmedchem.3c01428 TGF-beta receptor type-2 1

Data from ChEMBL 36 via Core Engine