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Compound Detail

CHEMBL5595113

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CCN(c1ccc2c(ccn2C)c1)S(=O)(=O)c1cc(OC)c(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5595113
Phase Preclinical
Structure Type MOL
InChI Key MUYDAJQMWGPOAF-UHFFFAOYSA-N
11
Targets
17
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
3.42
ALogP
6
HBA
0
HBD
70.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N2O5S
MW 404.49
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.20

Activity Summary

IC50 17 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.02 6.5425 96.2 4
HeLa
CHEMBL399
 IC50 6.98 6.9525 104.7 4
HT-1080
CHEMBL614580
 IC50 6.98 6.98 103.9 1
MES-SA
CHEMBL614343
 IC50 6.83 6.83 147.8 1
CAKI-1
CHEMBL614067
 IC50 6.8 6.8 158.5 1
MDA-MB-468
CHEMBL614335
 IC50 6.79 6.79 161.2 1
HEK293
CHEMBL614818
 IC50 6.49 6.49 323.0 1
TERT-RPE1
CHEMBL615013
 IC50 6.47 6.47 334.7 1
MCF7
CHEMBL387
 IC50 6.46 6.46 346.8 1
A-375
CHEMBL613859
 IC50 6.44 6.44 363.0 1
BT-474
CHEMBL614529
 IC50 6.1 6.1 791.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 96.2 nM 7.02 Antiproliferative activity against human Melmet 5 cells assessed as reduction in... 38959729
HT-1080 IC50 = 103.9 nM 6.98 Antiproliferative activity against human HT-1080 cells assessed as reduction in ... 38959729
HeLa IC50 = 104.7 nM 6.98 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 38959729
HeLa IC50 = 109.0 nM 6.96 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 38959729
HeLa IC50 = 108.4 nM 6.96 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 38959729
HeLa IC50 = 122.7 nM 6.91 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 38959729
Unchecked IC50 = 145.1 nM 6.84 Antiproliferative activity against human paclitaxel-resistant MDA-MB-468 cells a... 38959729
MES-SA IC50 = 147.8 nM 6.83 Antiproliferative activity against human MES-SA cells assessed as reduction in c... 38959729
CAKI-1 IC50 = 158.5 nM 6.8 Antiproliferative activity against human CAKI-1 cells assessed as reduction in c... 38959729
MDA-MB-468 IC50 = 161.2 nM 6.79 Antiproliferative activity against human MDA-MB-468 cells assessed as reduction ... 38959729
HEK293 IC50 = 323.0 nM 6.49 Antiproliferative activity against human HEK293 cells assessed as reduction in c... 38959729
TERT-RPE1 IC50 = 334.7 nM 6.47 Antiproliferative activity against human RPE-1 cells assessed as reduction in ce... 38959729
MCF7 IC50 = 346.8 nM 6.46 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 38959729
A-375 IC50 = 363.0 nM 6.44 Antiproliferative activity against human A-375 cells assessed as reduction in ce... 38959729
Unchecked IC50 = 516.7 nM 6.29 Antiproliferative activity against human WM1366 cells assessed as reduction in c... 38959729
BT-474 IC50 = 791.8 nM 6.1 Antiproliferative activity against human BT-474 cells assessed as reduction in c... 38959729
Unchecked IC50 = 964.9 nM 6.02 Antiproliferative activity against human Hermes 3C cells assessed as reduction i... 38959729

Literature References

PubMed DOI Target Context # Activities
38959729 10.1016/j.ejmech.2024.116617 Unchecked 6
38959729 10.1016/j.ejmech.2024.116617 HeLa 4
38959729 10.1016/j.ejmech.2024.116617 MCF7 1
38959729 10.1016/j.ejmech.2024.116617 BT-474 1
38959729 10.1016/j.ejmech.2024.116617 MDA-MB-468 1
38959729 10.1016/j.ejmech.2024.116617 MES-SA 1
38959729 10.1016/j.ejmech.2024.116617 HT-1080 1
38959729 10.1016/j.ejmech.2024.116617 A-375 1
38959729 10.1016/j.ejmech.2024.116617 CAKI-1 1
38959729 10.1016/j.ejmech.2024.116617 HEK293 1
38959729 10.1016/j.ejmech.2024.116617 TERT-RPE1 1

Data from ChEMBL 36 via Core Engine