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Compound Detail

CHEMBL4448435

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CCOC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4448435
Phase Preclinical
Structure Type MOL
InChI Key WFYJBJASNVFRDR-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
4.28
ALogP
9
HBA
1
HBD
124.3
PSA (Ų)
0.13
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N4O5S
MW 438.47
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.58

Activity Summary

IC50 4 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 6.66 6.66 220.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.39 6.39 410.0 1
T47D
CHEMBL614361
 IC50 5.09 5.09 8090.0 1
MCF7
CHEMBL387
 IC50 4.78 4.78 16540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase B-raf IC50 = 220.0 nM 6.66 Inhibition of human wild type BRAF by Kinase-Glo luminescence assay 31284081
Vascular endothelial growth factor receptor 2 IC50 = 410.0 nM 6.39 Inhibition of human N-terminal GST tagged VEGFR-2 expressed in baculovirus infec... 31284081
T47D IC50 = 8090.0 nM 5.09 Cytotoxicity against human T47D cells expressing wild type BRAF measured after 4... 31284081
MCF7 IC50 = 16540.0 nM 4.78 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 NCI-H23 1
31284081 10.1016/j.ejmech.2019.06.063 SF-539 1
31284081 10.1016/j.ejmech.2019.06.063 SF-295 1
31284081 10.1016/j.ejmech.2019.06.063 MDA-MB-468 1
31284081 10.1016/j.ejmech.2019.06.063 HT-29 1
31284081 10.1016/j.ejmech.2019.06.063 HCT-15 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-H460 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-H226 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