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Compound Detail

CHEMBL4204953

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COc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4204953
Phase Preclinical
Structure Type MOL
InChI Key GGQNGRYXPCUOIV-DEDYPNTBSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
1.19
ALogP
7
HBA
2
HBD
117.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N3O6S
MW 419.46
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.91

Activity Summary

IC50 9 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
EC9706
CHEMBL4296412
 IC50 5.96 5.54 1090.0 2
MGC-803
CHEMBL3706566
 IC50 5.68 5.68 2070.0 1
ECa-109 cell line
CHEMBL614668
 IC50 5.55 5.25 2790.0 2
SMMC-7721
CHEMBL613831
 IC50 5.4 5.4 3950.0 1
MCF7
CHEMBL387
 IC50 5.29 5.29 5140.0 1
PC-3
CHEMBL390
 IC50 5.24 5.24 5800.0 1
GES1
CHEMBL4296415
 IC50 4.84 4.84 14400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
EC9706 IC50 = 1090.0 nM 5.96 Antiproliferative activity against human EC9706 cells after 72 hrs by MTT assay 29475156
MGC-803 IC50 = 2070.0 nM 5.68 Antiproliferative activity against human MGC803 cells after 72 hrs by MTT assay 29475156
ECa-109 cell line IC50 = 2790.0 nM 5.55 Antiproliferative activity against human EC109 cells after 72 hrs by MTT assay 29475156
SMMC-7721 IC50 = 3950.0 nM 5.4 Antiproliferative activity against human SMMC7721 cells after 72 hrs by MTT assa... 29475156
MCF7 IC50 = 5140.0 nM 5.29 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 29475156
PC-3 IC50 = 5800.0 nM 5.24 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 29475156
EC9706 IC50 = 7510.0 nM 5.12 Antiproliferative activity against human EC9706 cells after 48 hrs by MTT assay 29475156
ECa-109 cell line IC50 = 11340.0 nM 4.95 Antiproliferative activity against human EC109 cells after 48 hrs by MTT assay 29475156
GES1 IC50 = 14400.0 nM 4.84 Antiproliferative activity against human GES-1 cells after 72 hrs by MTT assay 29475156

Literature References

PubMed DOI Target Context # Activities
29475156 10.1016/j.ejmech.2018.02.033 EC9706 60
29475156 10.1016/j.ejmech.2018.02.033 ECa-109 cell line 55
29475156 10.1016/j.ejmech.2018.02.033 Mus musculus 8
29475156 10.1016/j.ejmech.2018.02.033 GES1 3
29475156 10.1016/j.ejmech.2018.02.033 SMMC-7721 1
29475156 10.1016/j.ejmech.2018.02.033 MGC-803 1
29475156 10.1016/j.ejmech.2018.02.033 MCF7 1
29475156 10.1016/j.ejmech.2018.02.033 PC-3 1
29475156 10.1016/j.ejmech.2018.02.033 Unchecked 1

Data from ChEMBL 36 via Core Engine