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Compound Detail

CHEMBL4570955

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O=C(CSc1nccc(Nc2ccc(N3CCOCC3)cc2)n1)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4570955
Phase Preclinical
Structure Type MOL
InChI Key DSTPVSORNKULJF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

441.0
MW (Da)
4.69
ALogP
7
HBA
1
HBD
67.3
PSA (Ų)
0.32
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21ClN4O2S
MW 440.96
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.01

Activity Summary

IC50 2 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.72 5.72 1900.0 1
MCF7
CHEMBL387
 IC50 4.13 4.13 73270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 1900.0 nM 5.72 Inhibition of human N-terminal GST tagged VEGFR-2 expressed in baculovirus infec... 31284081
MCF7 IC50 = 73270.0 nM 4.13 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 SF-268 1
31284081 10.1016/j.ejmech.2019.06.063 T47D 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 A498 1
31284081 10.1016/j.ejmech.2019.06.063 OVCAR-8 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 SNB-75 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 Vascular endothelial growth factor receptor 2 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 HOP-62 1
31284081 10.1016/j.ejmech.2019.06.063 EKVX 1
31284081 10.1016/j.ejmech.2019.06.063 RPMI-8226 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