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Compound Detail

CHEMBL5431938

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

Basic Information

ChEMBL ID CHEMBL5431938
Phase Preclinical
Structure Type MOL
InChI Key VNWAWEZKWMFEJY-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
7
PK Parameters
10
Publications
0
Known Names

Molecular Properties

455.5
MW (Da)
4.27
ALogP
7
HBA
1
HBD
83.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23F2N5O3
MW 455.47
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.87

Activity Summary

IC50 8 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase SIK3
CHEMBL6149
 IC50 9.0 9.0 1.0 1
Serine/threonine-protein kinase SIK2
CHEMBL5699
 IC50 8.64 8.64 2.3 1
Serine/threonine-protein kinase SIK1
CHEMBL6082
 IC50 8.24 8.24 5.8 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.76 6.76 172.4 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 6.71 6.71 193.6 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 IC50 6.42 6.42 380.0 1
TGF-beta receptor type-1
CHEMBL4439
 IC50 5.92 5.92 1207.0 1
TGF-beta receptor type-2
CHEMBL4267
 IC50 5.88 5.88 1327.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 119.33 mL.min-1.kg-1 Mus musculus
CL 32.17 mL.min-1.kg-1 Mus musculus
CL 38.83 mL.min-1.kg-1 Mus musculus
CL 1316.67 mL.min-1.kg-1 Mus musculus
F 12.0 % Mus musculus
Fu 0.03 - Mus musculus
T1/2 0.13 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 SIK2 IC50 = 2.3 nM 8.64 Inhibition of SIK2 (unknown origin) using AMARA peptide as substrate incubated f... 38147525
Serine/threonine-protein kinase SIK1 IC50 = 5.8 nM 8.24 Inhibition of SIK1 (unknown origin) using AMARA peptide as substrate incubated f... 38147525
Tyrosine-protein kinase ABL1 IC50 = 172.4 nM 6.76 Inhibition of Abl1 (unknown origin) using poly (Glu,Tyr) as substrate incubated ... 38147525
Macrophage colony-stimulating factor 1 receptor IC50 = 193.6 nM 6.71 Inhibition of FMS (unknown origin) using poly (Glu,Tyr) as substrate incubated f... 38147525
Tyrosine-protein kinase Lyn IC50 = 380.0 nM 6.42 Inhibition of human LynA using poly (Glu,Tyr) as substrate incubated for 45 to 6... 38147525
TGF-beta receptor type-1 IC50 = 1207.0 nM 5.92 Inhibition of ALK5 (unknown origin) using casein as substrate incubated for 45 t... 38147525
TGF-beta receptor type-2 IC50 = 1327.0 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 ADMET 8
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