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Compound Detail

CHEMBL5403558

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CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5403558
Phase Preclinical
Structure Type MOL
InChI Key HRKJFKJZUNJKNU-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
3.19
ALogP
7
HBA
1
HBD
83.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N5O3
MW 405.46
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.60

Activity Summary

IC50 9 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase SIK3
CHEMBL6149
 IC50 8.36 8.36 4.4 1
Serine/threonine-protein kinase SIK2
CHEMBL5699
 IC50 7.95 7.95 11.2 1
Serine/threonine-protein kinase SIK1
CHEMBL6082
 IC50 7.49 7.49 32.7 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 7.13 7.13 73.2 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 IC50 6.93 6.93 118.6 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 6.83 6.83 148.9 1
TGF-beta receptor type-1
CHEMBL4439
 IC50 6.17 6.17 679.9 1
AMPK alpha1/beta2/gamma1
CHEMBL3038453
 IC50 6.08 6.08 832.5 1
TGF-beta receptor type-2
CHEMBL4267
 IC50 5.88 5.88 1311.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase SIK3 IC50 = 4.4 nM 8.36 Inhibition of human SIK3 isoform 1 (59 to 1321 residues) expressed in Sf9 insect... 38147525
Serine/threonine-protein kinase SIK2 IC50 = 11.2 nM 7.95 Inhibition of SIK2 (unknown origin) using AMARA peptide as substrate incubated f... 38147525
Serine/threonine-protein kinase SIK1 IC50 = 32.7 nM 7.49 Inhibition of SIK1 (unknown origin) using AMARA peptide as substrate incubated f... 38147525
Tyrosine-protein kinase ABL1 IC50 = 73.2 nM 7.13 Inhibition of Abl1 (unknown origin) using poly (Glu,Tyr) as substrate incubated ... 38147525
Tyrosine-protein kinase Lyn IC50 = 118.6 nM 6.93 Inhibition of human LynA using poly (Glu,Tyr) as substrate incubated for 45 to 6... 38147525
Macrophage colony-stimulating factor 1 receptor IC50 = 148.9 nM 6.83 Inhibition of FMS (unknown origin) using poly (Glu,Tyr) as substrate incubated f... 38147525
TGF-beta receptor type-1 IC50 = 679.9 nM 6.17 Inhibition of ALK5 (unknown origin) using casein as substrate incubated for 45 t... 38147525
AMPK alpha1/beta2/gamma1 IC50 = 832.5 nM 6.08 Inhibition of AMPK alpha1/beta2/gamma1 (unknown origin) using SAMStide as substr... 38147525
TGF-beta receptor type-2 IC50 = 1311.0 nM 5.88 Inhibition of TGFbetaR2 (unknown origin) autophosphorylation incubated for 45 to... 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