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Compound Detail

CHEMBL5412961

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CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)NC3CC3)c(OC)c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5412961
Phase Preclinical
Structure Type MOL
InChI Key ZMAJVXKEVISHMQ-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
3.82
ALogP
7
HBA
1
HBD
83.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N5O3
MW 431.50
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.53

Activity Summary

IC50 9 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase SIK3
CHEMBL6149
 IC50 8.89 8.89 1.3 1
Serine/threonine-protein kinase SIK2
CHEMBL5699
 IC50 8.6 8.6 2.5 1
Serine/threonine-protein kinase SIK1
CHEMBL6082
 IC50 8.09 8.09 8.1 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 7.14 7.14 72.9 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.88 6.88 133.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 IC50 6.78 6.78 164.9 1
AMPK alpha1/beta2/gamma1
CHEMBL3038453
 IC50 6.58 6.58 263.2 1
TGF-beta receptor type-1
CHEMBL4439
 IC50 5.99 5.99 1017.0 1
TGF-beta receptor type-2
CHEMBL4267
 IC50 5.98 5.98 1044.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase SIK3 IC50 = 1.3 nM 8.89 Inhibition of human SIK3 isoform 1 (59 to 1321 residues) expressed in Sf9 insect... 38147525
Serine/threonine-protein kinase SIK2 IC50 = 2.5 nM 8.6 Inhibition of SIK2 (unknown origin) using AMARA peptide as substrate incubated f... 38147525
Serine/threonine-protein kinase SIK1 IC50 = 8.1 nM 8.09 Inhibition of SIK1 (unknown origin) using AMARA peptide as substrate incubated f... 38147525
Macrophage colony-stimulating factor 1 receptor IC50 = 72.9 nM 7.14 Inhibition of FMS (unknown origin) using poly (Glu,Tyr) as substrate incubated f... 38147525
Tyrosine-protein kinase ABL1 IC50 = 133.0 nM 6.88 Inhibition of Abl1 (unknown origin) using poly (Glu,Tyr) as substrate incubated ... 38147525
Tyrosine-protein kinase Lyn IC50 = 164.9 nM 6.78 Inhibition of human LynA using poly (Glu,Tyr) as substrate incubated for 45 to 6... 38147525
AMPK alpha1/beta2/gamma1 IC50 = 263.2 nM 6.58 Inhibition of AMPK alpha1/beta2/gamma1 (unknown origin) using SAMStide as substr... 38147525
TGF-beta receptor type-1 IC50 = 1017.0 nM 5.99 Inhibition of ALK5 (unknown origin) using casein as substrate incubated for 45 t... 38147525
TGF-beta receptor type-2 IC50 = 1044.0 nM 5.98 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