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Compound Detail

CHEMBL4096550

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CCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(OC)c(OC)c(OC)c3)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4096550
Phase Preclinical
Structure Type MOL
InChI Key RGHUBNVNRBTODR-UHFFFAOYSA-N
9
Targets
12
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
3.13
ALogP
7
HBA
0
HBD
94.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N2O7S
MW 450.51
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.92

Activity Summary

IC50 11 meas. best 8.3
Ki 1 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-BR-3
CHEMBL613834
 IC50 8.3 8.3 5.0 1
HT-1080
CHEMBL614580
 IC50 7.8 5.6867 16.0 3
MCF7
CHEMBL387
 IC50 7.75 7.53 18.0 2
MDA-MB-468
CHEMBL614335
 IC50 7.58 7.58 26.0 1
T47D
CHEMBL614361
 IC50 7.31 7.31 49.0 1
Cytochrome P450 1A1
CHEMBL2231
 Ki 6.62 6.62 240.0 1
M21
CHEMBL614117
 IC50 5.41 5.41 3900.0 1
HT-29
CHEMBL384
 IC50 5.25 5.25 5600.0 1
MDA-MB-231
CHEMBL400
 IC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-BR-3 IC50 = 5.0 nM 8.3 Antiproliferative activity against ER/PR deficient and HER2 expressing human SKB... 28535350
HT-1080 IC50 = 16.0 nM 7.8 Antiproliferative activity against human HT1080 cells transfected with CYP1A1 af... 28535350
MCF7 IC50 = 18.0 nM 7.75 Antiproliferative activity against human MCF7 cells after 72 hrs by SRB assay 28535350
MDA-MB-468 IC50 = 26.0 nM 7.58 Antiproliferative activity against ER/PR/HER2 deficient human MDA-MB-468 cells a... 28535350
MCF7 IC50 = 49.0 nM 7.31 Antiproliferative activity against human MCF7 cells after 48 hrs by SRB assay 28535350
T47D IC50 = 49.0 nM 7.31 Antiproliferative activity against ER/PR/HER2 expressing human T47D cells after ... 28535350
Cytochrome P450 1A1 Ki = 240.0 nM 6.62 Inhibition of human supersomes CYP1A1-mediated 7-ethoxyresorufin conversion to f... 28535350
M21 IC50 = 3900.0 nM 5.41 Antiproliferative activity against human M21 cells after 48 hrs by SRB assay 28535350
HT-29 IC50 = 5600.0 nM 5.25 Antiproliferative activity against human HT-29 cells after 48 hrs by SRB assay 28535350
MDA-MB-231 IC50 = 6000.0 nM 5.22 Antiproliferative activity against ER/PR/HER2 deficient human MDA-MB-231 cells a... 28535350
HT-1080 IC50 = 6700.0 nM 5.17 Antiproliferative activity against human wild type HT1080 cells after 72 hrs by ... 28535350
HT-1080 IC50 = 82000.0 nM 4.09 Antiproliferative activity against human HT1080 cells transfected with pCMV6-AC ... 28535350

Literature References

PubMed DOI Target Context # Activities
28535350 10.1021/acs.jmedchem.7b00343 Unchecked 6
28535350 10.1021/acs.jmedchem.7b00343 HT-1080 4
28535350 10.1021/acs.jmedchem.7b00343 Cytochrome P450 1A1 3
28535350 10.1021/acs.jmedchem.7b00343 MCF7 2
28535350 10.1021/acs.jmedchem.7b00343 M21 1
28535350 10.1021/acs.jmedchem.7b00343 HT-29 1
28535350 10.1021/acs.jmedchem.7b00343 MDA-MB-231 1
28535350 10.1021/acs.jmedchem.7b00343 MDA-MB-468 1
28535350 10.1021/acs.jmedchem.7b00343 T47D 1
28535350 10.1021/acs.jmedchem.7b00343 SK-BR-3 1

Data from ChEMBL 36 via Core Engine