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Compound Detail

CHEMBL4557976

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CC(=O)c1cccc(Nc2ccnc(SCC(=O)c3ccc(C(F)(F)F)cc3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4557976
Phase Preclinical
Structure Type MOL
InChI Key PETKPQNYZSODLC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

431.4
MW (Da)
5.42
ALogP
6
HBA
1
HBD
72.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16F3N3O2S
MW 431.44
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.66

Activity Summary

IC50 2 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 IC50 4.77 4.77 17080.0 1
MCF7
CHEMBL387
 IC50 4.55 4.55 28210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D IC50 = 17080.0 nM 4.77 Cytotoxicity against human T47D cells expressing wild type BRAF measured after 4... 31284081
MCF7 IC50 = 28210.0 nM 4.55 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 2
31284081 10.1016/j.ejmech.2019.06.063 T47D 2
31284081 10.1016/j.ejmech.2019.06.063 NCI-H226 1
31284081 10.1016/j.ejmech.2019.06.063 LOX IMVI 1
31284081 10.1016/j.ejmech.2019.06.063 U-251 1
31284081 10.1016/j.ejmech.2019.06.063 MDA-MB-468 1
31284081 10.1016/j.ejmech.2019.06.063 SNB-19 1
31284081 10.1016/j.ejmech.2019.06.063 SF-295 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 Vascular endothelial growth factor receptor 2 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 A549 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 HL-60(TB) 1
31284081 10.1016/j.ejmech.2019.06.063 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine