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Compound Detail

CHEMBL4453555

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Cc1ccc(S(=O)(=O)NCc2cn(C[C@H](O)[C@H]3OC(=O)C(OCc4ccccc4)=C3OCc3ccccc3)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4453555
Phase Preclinical
Structure Type MOL
InChI Key QEPPLAWJXFIBFA-RRPNLBNLSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

590.7
MW (Da)
3.00
ALogP
10
HBA
2
HBD
141.9
PSA (Ų)
0.22
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H30N4O7S
MW 590.66
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -0.63

Activity Summary

IC50 8 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HFF
CHEMBL614071
 IC50 7.3 7.3 50.0 1
MCF7
CHEMBL387
 IC50 5.19 5.19 6400.0 1
HCT-116
CHEMBL394
 IC50 4.88 4.88 13090.0 1
HeLa
CHEMBL399
 IC50 4.84 4.84 14360.0 1
A549
CHEMBL392
 IC50 4.78 4.78 16760.0 1
HepG2
CHEMBL395
 IC50 4.6 4.6 24940.0 1
SW-620
CHEMBL612262
 IC50 4.34 4.34 45790.0 1
CFPAC-1
CHEMBL613506
 IC50 4.17 4.17 68010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HFF IC50 = 50.0 nM 7.3 Cytotoxicity against human HFF cells assessed as reduction in cell viability inc... 31586832
MCF7 IC50 = 6400.0 nM 5.19 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31586832
HCT-116 IC50 = 13090.0 nM 4.88 Antiproliferative activity against human HCT116cells assessed as reduction in ce... 31586832
HeLa IC50 = 14360.0 nM 4.84 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 31586832
A549 IC50 = 16760.0 nM 4.78 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31586832
HepG2 IC50 = 24940.0 nM 4.6 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 31586832
SW-620 IC50 = 45790.0 nM 4.34 Antiproliferative activity against human SW620 cells assessed as reduction in ce... 31586832
CFPAC-1 IC50 = 68010.0 nM 4.17 Antiproliferative activity against human CFPAC-1 cells assessed as reduction in ... 31586832

Literature References

PubMed DOI Target Context # Activities
31586832 10.1016/j.ejmech.2019.111739 HFF 1
31586832 10.1016/j.ejmech.2019.111739 SW-620 1
31586832 10.1016/j.ejmech.2019.111739 MCF7 1
31586832 10.1016/j.ejmech.2019.111739 HepG2 1
31586832 10.1016/j.ejmech.2019.111739 HeLa 1
31586832 10.1016/j.ejmech.2019.111739 HCT-116 1
31586832 10.1016/j.ejmech.2019.111739 CFPAC-1 1
31586832 10.1016/j.ejmech.2019.111739 A549 1

Data from ChEMBL 36 via Core Engine