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Compound Detail

CHEMBL5438171

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CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(N)=O)c(OC)c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5438171
Phase Preclinical
Structure Type MOL
InChI Key WDNAXOPVZIEECR-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
3.03
ALogP
7
HBA
1
HBD
97.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N5O3
MW 391.43
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.42

Activity Summary

IC50 9 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase SIK2
CHEMBL5699
 IC50 9.05 9.05 0.9 1
Serine/threonine-protein kinase SIK3
CHEMBL6149
 IC50 9.0 9.0 1.0 1
Serine/threonine-protein kinase SIK1
CHEMBL6082
 IC50 8.7 8.7 2.0 1
TGF-beta receptor type-1
CHEMBL4439
 IC50 8.38 8.38 4.2 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 8.23 8.23 5.9 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 IC50 8.02 8.02 9.5 1
TGF-beta receptor type-2
CHEMBL4267
 IC50 7.84 7.84 14.5 1
AMPK alpha1/beta2/gamma1
CHEMBL3038453
 IC50 7.45 7.45 35.6 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 7.31 7.31 49.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase SIK2 IC50 = 0.9 nM 9.05 Inhibition of SIK2 (unknown origin) using AMARA peptide as substrate incubated f... 38147525
Serine/threonine-protein kinase SIK3 IC50 = 1.0 nM 9.0 Inhibition of human SIK3 isoform 1 (59 to 1321 residues) expressed in Sf9 insect... 38147525
Serine/threonine-protein kinase SIK1 IC50 = 2.0 nM 8.7 Inhibition of SIK1 (unknown origin) using AMARA peptide as substrate incubated f... 38147525
TGF-beta receptor type-1 IC50 = 4.2 nM 8.38 Inhibition of ALK5 (unknown origin) using casein as substrate incubated for 45 t... 38147525
Tyrosine-protein kinase ABL1 IC50 = 5.9 nM 8.23 Inhibition of Abl1 (unknown origin) using poly (Glu,Tyr) as substrate incubated ... 38147525
Tyrosine-protein kinase Lyn IC50 = 9.5 nM 8.02 Inhibition of human LynA using poly (Glu,Tyr) as substrate incubated for 45 to 6... 38147525
TGF-beta receptor type-2 IC50 = 14.5 nM 7.84 Inhibition of TGFbetaR2 (unknown origin) autophosphorylation incubated for 45 to... 38147525
AMPK alpha1/beta2/gamma1 IC50 = 35.6 nM 7.45 Inhibition of AMPK alpha1/beta2/gamma1 (unknown origin) using SAMStide as substr... 38147525
Macrophage colony-stimulating factor 1 receptor IC50 = 49.4 nM 7.31 Inhibition of FMS (unknown origin) using poly (Glu,Tyr) as substrate incubated f... 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