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Compound Detail

CHEMBL507329

GW869810X
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O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL507329
Name GW869810X
Phase Preclinical
Structure Type MOL
InChI Key NKOJMDRKLJSOJR-FYYLOGMGSA-N
5
Targets
14
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

608.1
MW (Da)
5.36
ALogP
9
HBA
2
HBD
97.8
PSA (Ų)
0.28
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 C30H27ClFN5O4S
MW 608.10
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -1.26

Activity Summary

IC50 11 meas. best 7.52
EC50 3 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BT-474
CHEMBL614529
 EC50 7.52 7.52 30.0 1
BT-474
CHEMBL614529
 IC50 7.52 7.285 30.0 2
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 7.3 7.14 50.0 4
Epidermal growth factor receptor
CHEMBL203
 IC50 7.19 7.16 65.0 3
HN5
CHEMBL614828
 EC50 6.8 6.8 160.0 1
HN5
CHEMBL614828
 IC50 6.8 6.69 160.0 2
HFF
CHEMBL614071
 EC50 5.31 5.31 4900.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 91.0 ng.hr.kg/mg/ml Mus musculus
AUC 91.0 ng.hr/ml/mg/kg Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 = 50.0 nM 7.3 Inhibition of ERBb2 by DELFIA assay 19028424
Epidermal growth factor receptor IC50 = 65.0 nM 7.19 Inhibition of EGFR by HTRF assay 19028424
Epidermal growth factor receptor IC50 = 65.0 nM 7.19 Inhibition of EGFR kinase 18842405
Epidermal growth factor receptor IC50 = 80.0 nM 7.1 Inhibition of EGFR by HTRF assay 19208477
Receptor tyrosine-protein kinase erbB-2 IC50 = 80.0 nM 7.1 Inhibition of ErbB2 by HTRF assay 19208477
Receptor tyrosine-protein kinase erbB-2 IC50 = 84.0 nM 7.08 Inhibition of ERBb2 by HTRF assay 19028424
Receptor tyrosine-protein kinase erbB-2 IC50 = 84.0 nM 7.08 Inhibition of ErbB2 kinase 18842405
BT-474 IC50 = 90.0 nM 7.05 Antiproliferative activity against human BT474 cells overexpressing ErbB2 after ... 19208477
HN5 EC50 = 160.0 nM 6.8 Antiproliferative activity against human HN5 cells overexpressing EGFR after 3 d... 19028424
HN5 IC50 = 160.0 nM 6.8 Antiproliferative activity against human HN5 cells overexpressing EGFR after 3 d... 18842405
HN5 IC50 = 260.0 nM 6.58 Antiproliferative activity against human HN5 cells overexpressing EGFR after 3 d... 19208477
HFF EC50 = 4900.0 nM 5.31 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 Serine/threonine-protein kinase B-raf 4
- 10.6019/CHEMBL1961873 Tyrosine-protein kinase Lyn 4
- 10.6019/CHEMBL1961873 Protein kinase C beta type 4
- 10.6019/CHEMBL1961873 Leucine-rich repeat serine/threonine-protein kinase 2 4
- 10.6019/CHEMBL1961873 Cyclin-dependent kinase 2 4
- 10.6019/CHEMBL1961873 Receptor-type tyrosine-protein kinase FLT3 4
- 10.6019/CHEMBL1961873 RAC-gamma serine/threonine-protein kinase 2
- 10.6019/CHEMBL1961873 RAC-beta serine/threonine-protein kinase 2
19208477 10.1016/j.bmcl.2009.01.080 HN5 2
- 10.6019/CHEMBL2007661 Serine/threonine-protein kinase TBK1 2
19208477 10.1016/j.bmcl.2009.01.080 Epidermal growth factor receptor 2
- 10.6019/CHEMBL1961873 Protein kinase C eta type 2
18842405 10.1016/j.bmcl.2008.09.090 Epidermal growth factor receptor 2
- 10.6019/CHEMBL1961873 Protein kinase C gamma type 2
- 10.6019/CHEMBL1961873 Ribosomal protein S6 kinase beta-1 2

Data from ChEMBL 36 via Core Engine