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Compound Detail

CHEMBL4547466

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O=C(O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(C(F)(F)F)cc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4547466
Phase Preclinical
Structure Type MOL
InChI Key IYQUBHGLIAOIAU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

433.4
MW (Da)
4.91
ALogP
6
HBA
2
HBD
92.2
PSA (Ų)
0.31
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 C20H14F3N3O3S
MW 433.41
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.46

Activity Summary

IC50 1 meas. best 4.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.17 4.17 67550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 67550.0 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 IGROV-1 1
31284081 10.1016/j.ejmech.2019.06.063 Hs-578T 1
31284081 10.1016/j.ejmech.2019.06.063 T47D 1
31284081 10.1016/j.ejmech.2019.06.063 MCF7 1
31284081 10.1016/j.ejmech.2019.06.063 MDA-MB-231 1
31284081 10.1016/j.ejmech.2019.06.063 PC-3 1
31284081 10.1016/j.ejmech.2019.06.063 UO-31 1
31284081 10.1016/j.ejmech.2019.06.063 RXF 393 1
31284081 10.1016/j.ejmech.2019.06.063 CAKI-1 1
31284081 10.1016/j.ejmech.2019.06.063 A498 1
31284081 10.1016/j.ejmech.2019.06.063 Vascular endothelial growth factor receptor 2 1
31284081 10.1016/j.ejmech.2019.06.063 UACC-62 1
31284081 10.1016/j.ejmech.2019.06.063 Malme-3M 1
31284081 10.1016/j.ejmech.2019.06.063 SNB-75 1
31284081 10.1016/j.ejmech.2019.06.063 NCI-H522 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 A549 1
31284081 10.1016/j.ejmech.2019.06.063 Serine/threonine-protein kinase B-raf 1

Data from ChEMBL 36 via Core Engine