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Compound Detail

CHEMBL4584107

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O=C1O[C@H]([C@@H](O)Cn2cc(CNS(=O)(=O)c3ccc(Cl)cc3F)nn2)C(OCc2ccccc2)=C1OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4584107
Phase Preclinical
Structure Type MOL
InChI Key KIYRWOXQHACATE-AZGAKELHSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

629.1
MW (Da)
3.48
ALogP
10
HBA
2
HBD
141.9
PSA (Ų)
0.21
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 C29H26ClFN4O7S
MW 629.07
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -0.93

Activity Summary

IC50 8 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HFF
CHEMBL614071
 IC50 7.7 7.7 20.0 1
MCF7
CHEMBL387
 IC50 5.47 5.47 3390.0 1
HeLa
CHEMBL399
 IC50 4.68 4.68 20710.0 1
HCT-116
CHEMBL394
 IC50 4.67 4.67 21610.0 1
HepG2
CHEMBL395
 IC50 4.59 4.59 25460.0 1
A549
CHEMBL392
 IC50 4.41 4.41 39060.0 1
SW-620
CHEMBL612262
 IC50 4.37 4.37 42390.0 1
CFPAC-1
CHEMBL613506
 IC50 4.24 4.24 58160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HFF IC50 = 20.0 nM 7.7 Cytotoxicity against human HFF cells assessed as reduction in cell viability inc... 31586832
MCF7 IC50 = 3390.0 nM 5.47 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31586832
HeLa IC50 = 20710.0 nM 4.68 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 31586832
HCT-116 IC50 = 21610.0 nM 4.67 Antiproliferative activity against human HCT116cells assessed as reduction in ce... 31586832
HepG2 IC50 = 25460.0 nM 4.59 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 31586832
A549 IC50 = 39060.0 nM 4.41 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31586832
SW-620 IC50 = 42390.0 nM 4.37 Antiproliferative activity against human SW620 cells assessed as reduction in ce... 31586832
CFPAC-1 IC50 = 58160.0 nM 4.24 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