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Compound Detail

CHEMBL4474945

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COc1ccc(C(=O)CSc2nccc(Nc3cccc(C(C)=O)c3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4474945
Phase Preclinical
Structure Type MOL
InChI Key PGLAZEBVAITZDJ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
4.41
ALogP
7
HBA
1
HBD
81.2
PSA (Ų)
0.34
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N3O3S
MW 393.47
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.46

Activity Summary

IC50 3 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.38 6.38 420.0 1
T47D
CHEMBL614361
 IC50 4.88 4.88 13230.0 1
MCF7
CHEMBL387
 IC50 4.17 4.17 67070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 420.0 nM 6.38 Inhibition of human N-terminal GST tagged VEGFR-2 expressed in baculovirus infec... 31284081
T47D IC50 = 13230.0 nM 4.88 Cytotoxicity against human T47D cells expressing wild type BRAF measured after 4... 31284081
MCF7 IC50 = 67070.0 nM 4.17 Cytotoxicity against human MCF7 cells expressing VEGFR2 and wild type BRAF measu... 31284081

Literature References

PubMed DOI Target Context # Activities
31284081 10.1016/j.ejmech.2019.06.063 MCF7 3
31284081 10.1016/j.ejmech.2019.06.063 T47D 2
31284081 10.1016/j.ejmech.2019.06.063 NCI-H23 1
31284081 10.1016/j.ejmech.2019.06.063 SNB-19 1
31284081 10.1016/j.ejmech.2019.06.063 SF-539 1
31284081 10.1016/j.ejmech.2019.06.063 MDA-MB-468 1
31284081 10.1016/j.ejmech.2019.06.063 HT-29 1
31284081 10.1016/j.ejmech.2019.06.063 HCT-15 1
31284081 10.1016/j.ejmech.2019.06.063 HCT-116 1
31284081 10.1016/j.ejmech.2019.06.063 NCI-H522 1
31284081 10.1016/j.ejmech.2019.06.063 NCI-H460 1
31284081 10.1016/j.ejmech.2019.06.063 Vascular endothelial growth factor receptor 2 1
31284081 10.1016/j.ejmech.2019.06.063 NCI-H226 1
31284081 10.1016/j.ejmech.2019.06.063 HOP-92 1
31284081 10.1016/j.ejmech.2019.06.063 EKVX 1
31284081 10.1016/j.ejmech.2019.06.063 SR 1
31284081 10.1016/j.ejmech.2019.06.063 RPMI-8226 1
31284081 10.1016/j.ejmech.2019.06.063 MOLT-4 1
31284081 10.1016/j.ejmech.2019.06.063 K562 1
31284081 10.1016/j.ejmech.2019.06.063 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine