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Compound Detail

CHEMBL4549103

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COc1ccc(C(=O)CSc2nccc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4549103
Phase Preclinical
Structure Type MOL
InChI Key PAFWXQKNFNRYSJ-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
4.04
ALogP
8
HBA
1
HBD
76.6
PSA (Ų)
0.32
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 C23H24N4O3S
MW 436.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.77

Activity Summary

IC50 4 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.54 6.54 290.0 1
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 6.36 6.36 440.0 1
T47D
CHEMBL614361
 IC50 5.36 5.36 4360.0 1
MCF7
CHEMBL387
 IC50 4.64 4.64 23010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 290.0 nM 6.54 Inhibition of human N-terminal GST tagged VEGFR-2 expressed in baculovirus infec... 31284081
Serine/threonine-protein kinase B-raf IC50 = 440.0 nM 6.36 Inhibition of human wild type BRAF by Kinase-Glo luminescence assay 31284081
T47D IC50 = 4360.0 nM 5.36 Cytotoxicity against human T47D cells expressing wild type BRAF measured after 4... 31284081
MCF7 IC50 = 23010.0 nM 4.64 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 LOX IMVI 1
31284081 10.1016/j.ejmech.2019.06.063 CAKI-1 1
31284081 10.1016/j.ejmech.2019.06.063 ACHN 1
31284081 10.1016/j.ejmech.2019.06.063 MDA-MB-468 1
31284081 10.1016/j.ejmech.2019.06.063 OVCAR-8 1
31284081 10.1016/j.ejmech.2019.06.063 OVCAR-4 1
31284081 10.1016/j.ejmech.2019.06.063 IGROV-1 1
31284081 10.1016/j.ejmech.2019.06.063 UACC-62 1
31284081 10.1016/j.ejmech.2019.06.063 SK-MEL-5 1
31284081 10.1016/j.ejmech.2019.06.063 Vascular endothelial growth factor receptor 2 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-H23 1
31284081 10.1016/j.ejmech.2019.06.063 NCI-H226 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