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Compound Detail

CHEMBL5404502

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

Basic Information

ChEMBL ID CHEMBL5404502
Phase Preclinical
Structure Type MOL
InChI Key XGEBOBAOVSOQCV-UHFFFAOYSA-N
9
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

473.5
MW (Da)
4.22
ALogP
7
HBA
1
HBD
83.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22F3N5O3
MW 473.46
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.73

Activity Summary

IC50 12 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase SIK3
CHEMBL6149
 IC50 8.85 8.85 1.4 2
Serine/threonine-protein kinase SIK2
CHEMBL5699
 IC50 8.48 8.48 3.3 2
Serine/threonine-protein kinase SIK1
CHEMBL6082
 IC50 7.97 7.97 10.8 2
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 7.39 7.39 40.5 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.62 6.62 238.6 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 IC50 6.44 6.44 363.0 1
AMPK alpha1/beta2/gamma1
CHEMBL3038453
 IC50 6.24 6.24 582.2 1
TGF-beta receptor type-2
CHEMBL4267
 IC50 6.11 6.11 771.8 1
TGF-beta receptor type-1
CHEMBL4439
 IC50 5.81 5.81 1550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase SIK3 IC50 = 1.4 nM 8.85 Inhibition of full length SIK3 (unknown origin) using AMARA peptide as substrate... 38552030
Serine/threonine-protein kinase SIK3 IC50 = 1.4 nM 8.85 Inhibition of human SIK3 isoform 1 (59 to 1321 residues) expressed in Sf9 insect... 38147525
Serine/threonine-protein kinase SIK2 IC50 = 3.3 nM 8.48 Inhibition of full length human SIK2 using AMARA peptide as substrate incubated ... 38552030
Serine/threonine-protein kinase SIK2 IC50 = 3.3 nM 8.48 Inhibition of SIK2 (unknown origin) using AMARA peptide as substrate incubated f... 38147525
Serine/threonine-protein kinase SIK1 IC50 = 10.8 nM 7.97 Inhibition of N-terminal GST-tagged wild type human SIK1 (1 to 783 residues) exp... 38552030
Serine/threonine-protein kinase SIK1 IC50 = 10.8 nM 7.97 Inhibition of SIK1 (unknown origin) using AMARA peptide as substrate incubated f... 38147525
Macrophage colony-stimulating factor 1 receptor IC50 = 40.5 nM 7.39 Inhibition of FMS (unknown origin) using poly (Glu,Tyr) as substrate incubated f... 38147525
Tyrosine-protein kinase ABL1 IC50 = 238.6 nM 6.62 Inhibition of Abl1 (unknown origin) using poly (Glu,Tyr) as substrate incubated ... 38147525
Tyrosine-protein kinase Lyn IC50 = 363.0 nM 6.44 Inhibition of human LynA using poly (Glu,Tyr) as substrate incubated for 45 to 6... 38147525
AMPK alpha1/beta2/gamma1 IC50 = 582.2 nM 6.24 Inhibition of AMPK alpha1/beta2/gamma1 (unknown origin) using SAMStide as substr... 38147525
TGF-beta receptor type-2 IC50 = 771.8 nM 6.11 Inhibition of TGFbetaR2 (unknown origin) autophosphorylation incubated for 45 to... 38147525
TGF-beta receptor type-1 IC50 = 1550.0 nM 5.81 Inhibition of ALK5 (unknown origin) using casein as substrate incubated for 45 t... 38147525

Literature References

PubMed DOI Target Context # Activities
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
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