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Compound Detail

CHEMBL4202577

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O=C(N/N=C/c1ccccc1O)c1cccc(S(=O)(=O)N2CCOCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4202577
Phase Preclinical
Structure Type MOL
InChI Key KIYHPIQBENJARC-CPNJWEJPSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
1.18
ALogP
6
HBA
2
HBD
108.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19N3O5S
MW 389.43
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -2.12

Activity Summary

IC50 6 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SMMC-7721
CHEMBL613831
 IC50 4.92 4.92 12070.0 1
PC-3
CHEMBL390
 IC50 4.86 4.86 13830.0 1
ECa-109 cell line
CHEMBL614668
 IC50 4.84 4.84 14370.0 1
EC9706
CHEMBL4296412
 IC50 4.71 4.71 19640.0 1
MGC-803
CHEMBL3706566
 IC50 4.6 4.6 25290.0 1
MCF7
CHEMBL387
 IC50 4.54 4.54 29130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SMMC-7721 IC50 = 12070.0 nM 4.92 Antiproliferative activity against human SMMC7721 cells after 72 hrs by MTT assa... 29475156
PC-3 IC50 = 13830.0 nM 4.86 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 29475156
ECa-109 cell line IC50 = 14370.0 nM 4.84 Antiproliferative activity against human EC109 cells after 72 hrs by MTT assay 29475156
EC9706 IC50 = 19640.0 nM 4.71 Antiproliferative activity against human EC9706 cells after 72 hrs by MTT assay 29475156
MGC-803 IC50 = 25290.0 nM 4.6 Antiproliferative activity against human MGC803 cells after 72 hrs by MTT assay 29475156
MCF7 IC50 = 29130.0 nM 4.54 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 29475156

Literature References

PubMed DOI Target Context # Activities
29475156 10.1016/j.ejmech.2018.02.033 SMMC-7721 1
29475156 10.1016/j.ejmech.2018.02.033 EC9706 1
29475156 10.1016/j.ejmech.2018.02.033 ECa-109 cell line 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

Data from ChEMBL 36 via Core Engine