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Compound Detail

CHEMBL517123

GSK-182497A
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CN(C)C(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL517123
Name GSK-182497A
Phase Preclinical
Structure Type MOL
InChI Key YEIAMNOHYKXSFB-TZIWHRDSSA-N
5
Targets
10
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

566.1
MW (Da)
5.59
ALogP
8
HBA
2
HBD
88.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H25ClFN5O3S
MW 566.06
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.14

Activity Summary

IC50 7 meas. best 8.0
EC50 3 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 8.0 7.4467 10.0 3
Epidermal growth factor receptor
CHEMBL203
 IC50 7.55 7.55 28.0 2
BT-474
CHEMBL614529
 EC50 7.52 7.52 30.0 1
BT-474
CHEMBL614529
 IC50 7.52 7.52 30.0 1
HN5
CHEMBL614828
 EC50 7.0 7.0 100.0 1
HN5
CHEMBL614828
 IC50 7.0 7.0 100.0 1
HFF
CHEMBL614071
 EC50 5.55 5.55 2800.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 93.0 ng.hr.kg/mg/ml Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor tyrosine-protein kinase erbB-2 IC50 = 10.0 nM 8.0 Inhibition of ERBb2 by DELFIA assay 19028424
Epidermal growth factor receptor IC50 = 28.0 nM 7.55 Inhibition of EGFR by HTRF assay 19028424
Epidermal growth factor receptor IC50 = 28.0 nM 7.55 Inhibition of EGFR kinase 18842405
BT-474 EC50 = 30.0 nM 7.52 Antiproliferative activity against human BT474 cells overexpressing ERBb2 after ... 19028424
BT-474 IC50 = 30.0 nM 7.52 Antiproliferative activity against human BT474 cells overexpressing ErbB2 after ... 18842405
Receptor tyrosine-protein kinase erbB-2 IC50 = 68.0 nM 7.17 Inhibition of ERBb2 by HTRF assay 19028424
Receptor tyrosine-protein kinase erbB-2 IC50 = 68.0 nM 7.17 Inhibition of ErbB2 kinase 18842405
HN5 EC50 = 100.0 nM 7.0 Antiproliferative activity against human HN5 cells overexpressing EGFR after 3 d... 19028424
HN5 IC50 = 100.0 nM 7.0 Antiproliferative activity against human HN5 cells overexpressing EGFR after 3 d... 18842405
HFF EC50 = 2800.0 nM 5.55 Antiproliferative activity against human HFF cells after 3 days by methylene blu... 19028424

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
- 10.6019/CHEMBL1961873 Proto-oncogene tyrosine-protein kinase receptor Ret 6
- 10.6019/CHEMBL1961873 Cyclin-dependent kinase 2 4
- 10.6019/CHEMBL1961873 Protein kinase C beta type 4
- 10.6019/CHEMBL1961873 Serine/threonine-protein kinase B-raf 4
- 10.6019/CHEMBL1961873 Leucine-rich repeat serine/threonine-protein kinase 2 4
- 10.6019/CHEMBL1961873 Receptor-type tyrosine-protein kinase FLT3 4
- 10.6019/CHEMBL1961873 Tyrosine-protein kinase Lyn 4
- 10.6019/CHEMBL1961873 Ribosomal protein S6 kinase beta-1 2
- 10.6019/CHEMBL2007661 Serine/threonine-protein kinase TBK1 2
- 10.6019/CHEMBL1961873 G protein-coupled receptor kinase 6 2
- 10.6019/CHEMBL1961873 RAC-gamma serine/threonine-protein kinase 2
- 10.6019/CHEMBL1961873 RAC-beta serine/threonine-protein kinase 2
- 10.6019/CHEMBL1961873 RAC-alpha serine/threonine-protein kinase 2
- 10.6019/CHEMBL1961873 Protein kinase C theta type 2
18842405 10.1016/j.bmcl.2008.09.090 Epidermal growth factor receptor 2
- 10.6019/CHEMBL1961873 Protein kinase C eta type 2

Data from ChEMBL 36 via Core Engine