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Compound Detail

CHEMBL4590013

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CC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4590013
Phase Preclinical
Structure Type MOL
InChI Key GHNRYYQAKHCOOC-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
6.06
ALogP
6
HBA
1
HBD
72.0
PSA (Ų)
0.20
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21N3O2S
MW 439.54
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.25

Activity Summary

IC50 3 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.55 6.55 280.0 1
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 5.98 5.98 1050.0 1
MCF7
CHEMBL387
 IC50 4.18 4.18 66140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 280.0 nM 6.55 Inhibition of human N-terminal GST tagged VEGFR-2 expressed in baculovirus infec... 31284081
Serine/threonine-protein kinase B-raf IC50 = 1050.0 nM 5.98 Inhibition of human wild type BRAF by Kinase-Glo luminescence assay 31284081
MCF7 IC50 = 66140.0 nM 4.18 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 T47D 2
31284081 10.1016/j.ejmech.2019.06.063 NCI-H23 1
31284081 10.1016/j.ejmech.2019.06.063 MCF7 1
31284081 10.1016/j.ejmech.2019.06.063 SF-539 1
31284081 10.1016/j.ejmech.2019.06.063 SW-620 1
31284081 10.1016/j.ejmech.2019.06.063 KM12 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 COLO 205 1
31284081 10.1016/j.ejmech.2019.06.063 NCI-H522 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 HOP-92 1
31284081 10.1016/j.ejmech.2019.06.063 HOP-62 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 K562 1
31284081 10.1016/j.ejmech.2019.06.063 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine