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Compound Detail

CHEMBL3355009

GSK-3179106
Phase I
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Phase I
CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(C)(C)C(F)(F)F)on2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3355009
Name GSK-3179106
Phase Phase I
Structure Type MOL
InChI Key IDXKJSSOUXWLDB-UHFFFAOYSA-N

Known Names

Gsk-3179106 Gsk3179106
5
Targets
9
Activities
2
Assay Types
13
PK Parameters
9
Publications
2
Known Names
1
Indications

Molecular Properties

467.4
MW (Da)
4.59
ALogP
5
HBA
2
HBD
97.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C22H21F4N3O4
MW 467.42
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.29

Indications

Irritable Bowel Syndrome

Activity Summary

Kd 6 meas. best 7.9
IC50 3 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 9.4 8.68 0.4 2
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL4295641
 Kd 7.9 7.8 12.6 2
Epithelial discoidin domain-containing receptor 1
CHEMBL4295859
 Kd 7.6 7.5 25.1 2
Unchecked
CHEMBL612545
 Kd 7.3 7.175 50.1 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.96 6.96 109.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 102.0 ng.hr.mL-1 Rattus norvegicus
Cmax 615078.52 nM Rattus norvegicus
Cmax 33610.03 nM Rattus norvegicus
Cmax 27384.37 nM Rattus norvegicus
Cmax 11809.51 nM Rattus norvegicus
Cmax 7184.12 nM Rattus norvegicus
Cmax 85.58 nM Rattus norvegicus
Tmax 7.0 hr Rattus norvegicus
Tmax - hr Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus
Tmax 2.0 hr Rattus norvegicus
Tmax 7.0 hr Rattus norvegicus
Tmax 4.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.4 nM 9.4 Inhibition of human RET using cisbio TK biotin-peptide as substrate preincubated... 30034590
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 11.1 nM 7.96 Inhibition of RET phosphorylation in human TT cells after 2 hrs by ELISA 30034590
Proto-oncogene tyrosine-protein kinase receptor Ret Kd = 12.59 nM 7.9 Binding affinity to RET in Sprague-Dawley rat colon tissue cell lysate using sep... 30034590
Proto-oncogene tyrosine-protein kinase receptor Ret Kd = 20.0 nM 7.7 Binding affinity to RET in Sprague-Dawley rat colon tissue cell lysate using sep... 30034590
Epithelial discoidin domain-containing receptor 1 Kd = 25.12 nM 7.6 Binding affinity to DDR1 in Sprague-Dawley rat colon tissue cell lysate using se... 30034590
Epithelial discoidin domain-containing receptor 1 Kd = 40.0 nM 7.4 Binding affinity to DDR1 in Sprague-Dawley rat colon tissue cell lysate using se... 30034590
Unchecked Kd = 50.12 nM 7.3 Binding affinity to DDR2 in Sprague-Dawley rat colon tissue cell lysate using se... 30034590
Unchecked Kd = 90.0 nM 7.05 Binding affinity to DDR2 in Sprague-Dawley rat colon tissue cell lysate using se... 30034590
Vascular endothelial growth factor receptor 2 IC50 = 109.0 nM 6.96 Inhibition of human KDR using cisbio TK biotin-peptide as substrate preincubated... 30034590

Literature References

PubMed DOI Target Context # Activities
30034590 10.1021/acsmedchemlett.8b00035 ADMET 12
30034590 10.1021/acsmedchemlett.8b00035 Proto-oncogene tyrosine-protein kinase receptor Ret 4
25589919 10.1021/ml500402t Proto-oncogene tyrosine-protein kinase receptor Ret 3
30034590 10.1021/acsmedchemlett.8b00035 Unchecked 3
30034590 10.1021/acsmedchemlett.8b00035 Epithelial discoidin domain-containing receptor 1 2
30034590 10.1021/acsmedchemlett.8b00035 No relevant target 2
30034590 10.1021/acsmedchemlett.8b00035 Rattus norvegicus 2
30034590 10.1021/acsmedchemlett.8b00035 Vascular endothelial growth factor receptor 2 1
30034590 10.1021/acsmedchemlett.8b00035 Salmonella typhimurium 1

Data from ChEMBL 36 via Core Engine