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Compound Detail

CHEMBL4104764

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CCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(OC)cc(OC)c3)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4104764
Phase Preclinical
Structure Type MOL
InChI Key ALUYFVDXAQXTKK-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
6
PK Parameters
11
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
3.51
ALogP
6
HBA
0
HBD
85.4
PSA (Ų)
0.56
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 C21H26N2O6S
MW 434.51
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.03

Activity Summary

IC50 9 meas. best 7.72
Ki 1 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.72 7.59 19.0 2
HT-1080
CHEMBL614580
 IC50 7.51 5.38 31.0 3
SK-BR-3
CHEMBL613834
 IC50 7.28 7.28 52.0 1
MDA-MB-468
CHEMBL614335
 IC50 6.8 6.8 160.0 1
T47D
CHEMBL614361
 IC50 6.62 6.62 240.0 1
Cytochrome P450 1A1
CHEMBL2231
 Ki 6.31 6.31 490.0 1
HT-29
CHEMBL384
 IC50 4.44 4.44 36000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 20.7 mL.min-1.g-1 Homo sapiens
CL 133.0 mL.min-1.g-1 Mus musculus
CL 15.0 mL.min-1.g-1 Rattus norvegicus
T1/2 1.117 hr Homo sapiens
T1/2 0.175 hr Mus musculus
T1/2 1.55 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 19.0 nM 7.72 Antiproliferative activity against human MCF7 cells after 48 hrs by SRB assay 28535350
HT-1080 IC50 = 31.0 nM 7.51 Antiproliferative activity against human HT1080 cells transfected with CYP1A1 af... 28535350
MCF7 IC50 = 35.0 nM 7.46 Antiproliferative activity against human MCF7 cells after 72 hrs by SRB assay 28535350
SK-BR-3 IC50 = 52.0 nM 7.28 Antiproliferative activity against ER/PR deficient and HER2 expressing human SKB... 28535350
MDA-MB-468 IC50 = 160.0 nM 6.8 Antiproliferative activity against ER/PR/HER2 deficient human MDA-MB-468 cells a... 28535350
T47D IC50 = 240.0 nM 6.62 Antiproliferative activity against ER/PR/HER2 expressing human T47D cells after ... 28535350
Cytochrome P450 1A1 Ki = 490.0 nM 6.31 Inhibition of human supersomes CYP1A1-mediated 7-ethoxyresorufin conversion to f... 28535350
HT-1080 IC50 = 29000.0 nM 4.54 Antiproliferative activity against human wild type HT1080 cells after 72 hrs by ... 28535350
HT-29 IC50 = 36000.0 nM 4.44 Antiproliferative activity against human HT-29 cells after 48 hrs by SRB assay 28535350
HT-1080 IC50 = 81000.0 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
36780426 10.1021/acs.jmedchem.2c01268 ADMET 6
28535350 10.1021/acs.jmedchem.7b00343 Cytochrome P450 1A1 4
28535350 10.1021/acs.jmedchem.7b00343 HT-1080 4
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