Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4465126

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4465126
Phase Preclinical
Structure Type MOL
InChI Key TYHOSIAPIOFHKD-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

397.9
MW (Da)
5.05
ALogP
6
HBA
1
HBD
72.0
PSA (Ų)
0.34
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 C20H16ClN3O2S
MW 397.89
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.61

Activity Summary

IC50 4 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.66 6.66 220.0 1
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 6.19 6.19 640.0 1
T47D
CHEMBL614361
 IC50 4.84 4.84 14450.0 1
MCF7
CHEMBL387
 IC50 4.26 4.26 55190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 220.0 nM 6.66 Inhibition of human N-terminal GST tagged VEGFR-2 expressed in baculovirus infec... 31284081
Serine/threonine-protein kinase B-raf IC50 = 640.0 nM 6.19 Inhibition of human wild type BRAF by Kinase-Glo luminescence assay 31284081
T47D IC50 = 14450.0 nM 4.84 Cytotoxicity against human T47D cells expressing wild type BRAF measured after 4... 31284081
MCF7 IC50 = 55190.0 nM 4.26 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 OVCAR-4 1
31284081 10.1016/j.ejmech.2019.06.063 UACC-62 1
31284081 10.1016/j.ejmech.2019.06.063 MDA-MB-468 1
31284081 10.1016/j.ejmech.2019.06.063 SF-295 1
31284081 10.1016/j.ejmech.2019.06.063 KM12 1
31284081 10.1016/j.ejmech.2019.06.063 HCT-15 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 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