Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4174318

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1c(Cc2ccccc2)c(=O)oc2cc(OCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4174318
Phase Preclinical
Structure Type MOL
InChI Key SFFDANIWGSQTMC-UHFFFAOYSA-N
12
Targets
16
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

534.5
MW (Da)
3.60
ALogP
9
HBA
0
HBD
135.8
PSA (Ų)
0.16
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H22N2O8S
MW 534.55
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -0.73

Activity Summary

IC50 16 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.96 8.032 1.1 5
A549
CHEMBL392
 IC50 8.7 8.7 2.0 1
MDA-MB-231
CHEMBL400
 IC50 8.22 8.22 6.0 1
MM1.S
CHEMBL4296471
 IC50 7.92 7.92 12.0 1
A2780
CHEMBL614004
 IC50 7.9 7.9 12.7 1
NCI/ADR-RES
CHEMBL613829
 IC50 7.79 7.79 16.3 1
SK-OV-3
CHEMBL614925
 IC50 7.76 7.76 17.3 1
HeLa
CHEMBL399
 IC50 7.64 7.64 22.9 1
MV4-11
CHEMBL613835
 IC50 7.61 7.61 24.5 1
HUVEC
CHEMBL613979
 IC50 6.36 6.36 440.0 1
MCF7
CHEMBL387
 IC50 5.63 5.63 2351.0 1
KB
CHEMBL398
 IC50 5.34 5.34 4542.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.1 nM 8.96 Antiproliferative activity against human OVCA433 cells after 48 hrs by MTT assay 29795767
Unchecked IC50 = 1.7 nM 8.77 Antiproliferative activity against human OVCA429 cells after 48 hrs by MTT assay 29795767
A549 IC50 = 2.0 nM 8.7 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 29795767
MDA-MB-231 IC50 = 6.0 nM 8.22 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as... 29795767
MM1.S IC50 = 12.0 nM 7.92 Antiproliferative activity against human MM1S cells after 72 hrs by MTS assay 29795767
A2780 IC50 = 12.7 nM 7.9 Antiproliferative activity against human A2780 cells after 48 hrs by MTT assay 29795767
Unchecked IC50 = 16.0 nM 7.8 Antiproliferative activity against human KBV cells after 48 hrs by MTT assay 29795767
NCI/ADR-RES IC50 = 16.3 nM 7.79 Antiproliferative activity against human MCF7/ADR cells after 48 hrs by MTT assa... 29795767
SK-OV-3 IC50 = 17.3 nM 7.76 Antiproliferative activity against human SKOV3 cells after 48 hrs by MTT assay 29795767
HeLa IC50 = 22.9 nM 7.64 Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay 29795767
MV4-11 IC50 = 24.5 nM 7.61 Antiproliferative activity against human MV411 cells after 72 hrs by MTS assay 29795767
Unchecked IC50 = 25.2 nM 7.6 Antiproliferative activity against human MDA-MB-231/Gem cells after 48 hrs by MT... 29795767
Unchecked IC50 = 94.0 nM 7.03 Antiproliferative activity against human A2780/CDDP cells after 48 hrs by MTT as... 29795767
HUVEC IC50 = 440.0 nM 6.36 Cytotoxicity against HUVEC after 48 hrs by MTT assay 29795767
MCF7 IC50 = 2351.0 nM 5.63 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 29795767
KB IC50 = 4542.0 nM 5.34 Antiproliferative activity against human KB 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 MCF7 1
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 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 MCF-10A 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