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Compound Detail

CHEMBL3109274

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CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cc(-c4ccccn4)cc(-c4ccccn4)c3)o2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3109274
Phase Preclinical
Structure Type MOL
InChI Key HTPMEGBLXVAKBQ-UHFFFAOYSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

512.6
MW (Da)
6.01
ALogP
8
HBA
1
HBD
107.2
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H24N4O4S
MW 512.59
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.15

Activity Summary

IC50 11 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.82 7.82 15.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.43 6.02 370.0 2
Hep 3B2
CHEMBL4296437
 IC50 5.7 5.7 2000.0 1
U2OS
CHEMBL615023
 IC50 5.69 5.69 2030.0 1
Huh-7
CHEMBL614039
 IC50 5.55 5.55 2800.0 1
Mahlavu
CHEMBL4296473
 IC50 5.52 5.52 3000.0 1
MDA-MB-231
CHEMBL400
 IC50 5.4 5.4 3990.0 1
HT-29
CHEMBL384
 IC50 4.82 4.82 15170.0 1
HL-60
CHEMBL383
 IC50 4.75 4.75 17830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 15.1 nM 7.82 Inhibition of GST-tagged recombinant human VEGFR2 expressed in Sf9 cells by radi... 24368209
Vascular endothelial growth factor receptor 2 IC50 = 15.0 nM 7.82 Inhibition of N-terminal GST-fused human VEGFR2 C-terminal fragment expressed in... 30108693
NON-PROTEIN TARGET IC50 = 370.0 nM 6.43 Antiproliferative activity against BAEC after 3 days by MTT assay 24368209
Hep 3B2 IC50 = 2000.0 nM 5.7 Cytotoxicity against human Hep3B cells assessed as growth inhibition after 72 hr... 30108693
U2OS IC50 = 2030.0 nM 5.69 Antiproliferative activity against human U2OS cells after 3 days by MTT assay 24368209
NON-PROTEIN TARGET IC50 = 2430.0 nM 5.61 Antiproliferative activity against human HT1080 cells after 3 days by MTT assay 24368209
Huh-7 IC50 = 2800.0 nM 5.55 Cytotoxicity against human HuH7 cells assessed as growth inhibition after 72 hrs... 30108693
Mahlavu IC50 = 3000.0 nM 5.52 Cytotoxicity against human Mahlavu cells assessed as growth inhibition after 72 ... 30108693
MDA-MB-231 IC50 = 3990.0 nM 5.4 Antiproliferative activity against human MDA-MB-231 cells after 3 days by MTT as... 24368209
HT-29 IC50 = 15170.0 nM 4.82 Antiproliferative activity against human HT-29 cells after 3 days by MTT assay 24368209
HL-60 IC50 = 17830.0 nM 4.75 Antiproliferative activity against human HL60 cells after 3 days by MTT assay 24368209

Literature References

PubMed DOI Target Context # Activities
24368209 10.1016/j.ejmech.2013.11.023 Danio rerio 6
24368209 10.1016/j.ejmech.2013.11.023 NON-PROTEIN TARGET 4
30108693 10.1039/C6MD00392C Huh-7 4
24368209 10.1016/j.ejmech.2013.11.023 Vascular endothelial growth factor receptor 2 2
30108693 10.1039/C6MD00392C Hep 3B2 2
24368209 10.1016/j.ejmech.2013.11.023 U2OS 1
24368209 10.1016/j.ejmech.2013.11.023 Unchecked 1
24368209 10.1016/j.ejmech.2013.11.023 MDA-MB-231 1
24368209 10.1016/j.ejmech.2013.11.023 HT-29 1
24368209 10.1016/j.ejmech.2013.11.023 HL-60 1
30108693 10.1039/C6MD00392C Mahlavu 1
30108693 10.1039/C6MD00392C Vascular endothelial growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine