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Compound Detail

CHEMBL485745

GW434756X
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Fc1ccc(-c2nn3ccccc3c2-c2ccncc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL485745
Name GW434756X
Phase Preclinical
Structure Type MOL
InChI Key BUAIGJRXIAKFCN-UHFFFAOYSA-N
10
Targets
11
Activities
2
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

289.3
MW (Da)
4.20
ALogP
3
HBA
0
HBD
30.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12FN3
MW 289.31
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -1.43

Activity Summary

IC50 7 meas. best 6.92
Kd 4 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 6.92 6.92 120.0 1
Adenosine receptor A2b
CHEMBL255
 Kd 6.55 6.55 280.0 1
PBMC
CHEMBL613107
 IC50 6.52 6.52 300.0 1
Adenosine receptor A3
CHEMBL256
 Kd 6.13 6.13 740.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 5.66 5.66 2200.0 1
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 5.24 5.24 5800.0 1
Unchecked
CHEMBL612545
 IC50 5.24 5.24 5800.0 2
Adenosine receptor A1
CHEMBL226
 Kd 5.22 5.22 6050.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 5.2 5.2 6300.0 1
Adenosine receptor A2a
CHEMBL251
 Kd 5.05 5.05 8900.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1700.0 ng.hr.mL-1 Rattus norvegicus
AUC 500.0 ng.hr.mL-1 Canis lupus familiaris
CL 49.0 mL.min-1.kg-1 Rattus norvegicus
CL 34.0 mL.min-1.kg-1 Canis lupus familiaris
F 50.0 % Rattus norvegicus
F 18.0 % Canis lupus familiaris
T1/2 1.2 hr Rattus norvegicus
T1/2 1.9 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 120.0 nM 6.92 Inhibition of GST-fused p38alpha expressed in Escherichia coli 18818075
Adenosine receptor A2b Kd = 280.0 nM 6.55 Binding affinity to human wild type adenosine A2B receptor expressed in Expi293F... 35859869
PBMC IC50 = 300.0 nM 6.52 Inhibition of LPS-induced TNF release in human PBMC 18818075
Adenosine receptor A3 Kd = 740.0 nM 6.13 Binding affinity to human wild type adenosine A3 receptor expressed in Expi293F ... 35859869
Glycogen synthase kinase-3 beta IC50 = 2200.0 nM 5.66 Inhibition of GSK3-beta 18818075
RAF proto-oncogene serine/threonine-protein kinase IC50 = 5800.0 nM 5.24 Inhibition of c-Raf 18818075
Unchecked IC50 = 5800.0 nM 5.24 Inhibition of MEK 18818075
Unchecked IC50 = 5800.0 nM 5.24 Inhibition of ERK 18818075
Adenosine receptor A1 Kd = 6050.0 nM 5.22 Binding affinity to human wild type adenosine A1 receptor expressed in Expi293F ... 35859869
Epidermal growth factor receptor IC50 = 6300.0 nM 5.2 Inhibition of EGFR 18818075
Adenosine receptor A2a Kd = 8900.0 nM 5.05 Binding affinity to human wild type adenosine A2A receptor expressed in Expi293F... 35859869

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL1961873 Tyrosine-protein kinase ABL1 14
- 10.6019/CHEMBL1961873 Epidermal growth factor receptor 10
- 10.6019/CHEMBL1961873 Mast/stem cell growth factor receptor Kit 8
- 10.6019/CHEMBL1961873 Platelet-derived growth factor receptor alpha 8
35859869 10.1021/acsmedchemlett.2c00099 Adenosine receptor A2a 6
- 10.6019/CHEMBL1961873 Proto-oncogene tyrosine-protein kinase receptor Ret 6
18818075 10.1016/j.bmcl.2008.09.040 Rattus norvegicus 5
18818075 10.1016/j.bmcl.2008.09.040 Canis familiaris 5
- 10.6019/CHEMBL1961873 Protein kinase C beta type 4
- 10.6019/CHEMBL1961873 Serine/threonine-protein kinase B-raf 4
- 10.6019/CHEMBL1961873 Tyrosine-protein kinase Lyn 4
- 10.6019/CHEMBL1961873 Receptor-type tyrosine-protein kinase FLT3 4
- 10.6019/CHEMBL1961873 Leucine-rich repeat serine/threonine-protein kinase 2 4
- 10.6019/CHEMBL1961873 Cyclin-dependent kinase 2 4
35859869 10.1021/acsmedchemlett.2c00099 Adenosine receptor A2b 3
35859869 10.1021/acsmedchemlett.2c00099 Adenosine receptor A1 3
35859869 10.1021/acsmedchemlett.2c00099 Adenosine receptor A3 3
- 10.6019/CHEMBL1961873 Protein kinase C gamma type 2
- 10.6019/CHEMBL1961873 cAMP-dependent protein kinase catalytic subunit alpha 2
- 10.6019/CHEMBL1961873 Protein kinase C eta type 2

Data from ChEMBL 36 via Core Engine