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Compound Detail

CHEMBL4439621

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O=C1O[C@H]([C@@H](O)Cn2cc(CNS(=O)(=O)c3ccc(F)cc3)nn2)C(OCc2ccccc2)=C1OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4439621
Phase Preclinical
Structure Type MOL
InChI Key JJDPDPIEQWLGCS-IZZNHLLZSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

594.6
MW (Da)
2.83
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 C29H27FN4O7S
MW 594.62
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -0.75

Activity Summary

IC50 8 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HFF
CHEMBL614071
 IC50 7.52 7.52 30.0 1
HepG2
CHEMBL395
 IC50 4.74 4.74 18340.0 1
A549
CHEMBL392
 IC50 4.65 4.65 22510.0 1
HCT-116
CHEMBL394
 IC50 4.64 4.64 22900.0 1
HeLa
CHEMBL399
 IC50 4.6 4.6 24970.0 1
MCF7
CHEMBL387
 IC50 4.57 4.57 26810.0 1
CFPAC-1
CHEMBL613506
 IC50 4.46 4.46 34680.0 1
SW-620
CHEMBL612262
 IC50 4.39 4.39 41050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HFF IC50 = 30.0 nM 7.52 Cytotoxicity against human HFF cells assessed as reduction in cell viability inc... 31586832
HepG2 IC50 = 18340.0 nM 4.74 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 31586832
A549 IC50 = 22510.0 nM 4.65 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31586832
HCT-116 IC50 = 22900.0 nM 4.64 Antiproliferative activity against human HCT116cells assessed as reduction in ce... 31586832
HeLa IC50 = 24970.0 nM 4.6 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 31586832
MCF7 IC50 = 26810.0 nM 4.57 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31586832
CFPAC-1 IC50 = 34680.0 nM 4.46 Antiproliferative activity against human CFPAC-1 cells assessed as reduction in ... 31586832
SW-620 IC50 = 41050.0 nM 4.39 Antiproliferative activity against human SW620 cells assessed as reduction in ce... 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