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Compound Detail

CHEMBL4167092

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COc1cc(OCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)ccc1C(=O)/C=C/c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4167092
Phase Preclinical
Structure Type MOL
InChI Key JIDUKHVWBXCSQQ-NTCAYCPXSA-N
13
Targets
18
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

522.5
MW (Da)
3.50
ALogP
9
HBA
0
HBD
131.9
PSA (Ų)
0.13
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22N2O8S
MW 522.54
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.65

Activity Summary

IC50 18 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 9.3 9.3 0.5 1
A549
CHEMBL392
 IC50 8.48 8.48 3.3 1
Unchecked
CHEMBL612545
 IC50 8.36 7.515 4.4 6
A2780
CHEMBL614004
 IC50 8.06 8.06 8.7 1
HeLa
CHEMBL399
 IC50 7.75 7.75 17.8 1
NCI/ADR-RES
CHEMBL613829
 IC50 7.75 7.75 18.0 1
MM1.S
CHEMBL4296471
 IC50 7.55 7.55 28.0 1
MV4-11
CHEMBL613835
 IC50 7.53 7.53 29.3 1
SK-OV-3
CHEMBL614925
 IC50 7.45 7.45 35.8 1
HUVEC
CHEMBL613979
 IC50 6.39 6.39 410.0 1
WI-38
CHEMBL614391
 IC50 6.36 6.36 440.0 1
MCF7
CHEMBL387
 IC50 5.73 5.73 1865.0 1
KB
CHEMBL398
 IC50 5.66 5.66 2182.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 0.5 nM 9.3 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as... 29795767
A549 IC50 = 3.3 nM 8.48 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 29795767
Unchecked IC50 = 4.4 nM 8.36 Antiproliferative activity against human OVCA429 cells after 48 hrs by MTT assay 29795767
A2780 IC50 = 8.7 nM 8.06 Antiproliferative activity against human A2780 cells after 48 hrs by MTT assay 29795767
Unchecked IC50 = 10.1 nM 8.0 Antiproliferative activity against human OVCA433 cells after 48 hrs by MTT assay 29795767
Unchecked IC50 = 10.5 nM 7.98 Antiproliferative activity against human MDA-MB-231/Gem cells after 48 hrs by MT... 29795767
Unchecked IC50 = 13.9 nM 7.86 Antiproliferative activity against human KBV cells after 48 hrs by MTT assay 29795767
HeLa IC50 = 17.8 nM 7.75 Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay 29795767
NCI/ADR-RES IC50 = 18.0 nM 7.75 Antiproliferative activity against human MCF7/ADR cells after 48 hrs by MTT assa... 29795767
MM1.S IC50 = 28.0 nM 7.55 Antiproliferative activity against human MM1S cells after 72 hrs by MTS assay 29795767
MV4-11 IC50 = 29.3 nM 7.53 Antiproliferative activity against human MV411 cells after 72 hrs by MTS assay 29795767
SK-OV-3 IC50 = 35.8 nM 7.45 Antiproliferative activity against human SKOV3 cells after 48 hrs by MTT assay 29795767
Unchecked IC50 = 51.7 nM 7.29 Antiproliferative activity against human A2780/CDDP cells after 48 hrs by MTT as... 29795767
HUVEC IC50 = 410.0 nM 6.39 Cytotoxicity against HUVEC after 48 hrs by MTT assay 29795767
WI-38 IC50 = 440.0 nM 6.36 Cytotoxicity against human WI38 cells after 72 hrs by MTS assay 29795767
MCF7 IC50 = 1865.0 nM 5.73 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 29795767
KB IC50 = 2182.0 nM 5.66 Antiproliferative activity against human KB cells after 48 hrs by MTT assay 29795767
Unchecked IC50 = 2500.0 nM 5.6 Cytotoxicity against human T29 cells after 48 hrs by MTT assay 29795767

Literature References

PubMed DOI Target Context # Activities
29795767 10.1021/acsmedchemlett.8b00125 Unchecked 10
29795767 10.1021/acsmedchemlett.8b00125 MDA-MB-231 1
29795767 10.1021/acsmedchemlett.8b00125 A2780 1
29795767 10.1021/acsmedchemlett.8b00125 A549 1
29795767 10.1021/acsmedchemlett.8b00125 SK-OV-3 1
29795767 10.1021/acsmedchemlett.8b00125 HeLa 1
29795767 10.1021/acsmedchemlett.8b00125 MCF7 1
29795767 10.1021/acsmedchemlett.8b00125 KB 1
29795767 10.1021/acsmedchemlett.8b00125 MV4-11 1
29795767 10.1021/acsmedchemlett.8b00125 MM1.S 1
29795767 10.1021/acsmedchemlett.8b00125 NCI/ADR-RES 1
29795767 10.1021/acsmedchemlett.8b00125 HUVEC 1
29795767 10.1021/acsmedchemlett.8b00125 WI-38 1
29795767 10.1021/acsmedchemlett.8b00125 ADMET 1
29795767 10.1021/acsmedchemlett.8b00125 Dual specificity mitogen-activated protein kinase kinase; MEK1/2 1

Data from ChEMBL 36 via Core Engine