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Compound Detail

CHEMBL4440171

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

Basic Information

ChEMBL ID CHEMBL4440171
Phase Preclinical
Structure Type MOL
InChI Key WQDBZUZQTFGMJY-LOSJGSFVSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

562.4
MW (Da)
4.64
ALogP
8
HBA
1
HBD
95.7
PSA (Ų)
0.28
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H24BrN3O5
MW 562.42
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.24

Activity Summary

IC50 8 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.12 6.12 750.0 1
SW-620
CHEMBL612262
 IC50 5.42 5.42 3760.0 1
HeLa
CHEMBL399
 IC50 5.41 5.41 3910.0 1
HepG2
CHEMBL395
 IC50 5.29 5.29 5070.0 1
HFF
CHEMBL614071
 IC50 5.29 5.29 5100.0 1
MCF7
CHEMBL387
 IC50 5.25 5.25 5620.0 1
CFPAC-1
CHEMBL613506
 IC50 5.23 5.23 5830.0 1
HCT-116
CHEMBL394
 IC50 5.03 5.03 9420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 750.0 nM 6.12 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31586832
SW-620 IC50 = 3760.0 nM 5.42 Antiproliferative activity against human SW620 cells assessed as reduction in ce... 31586832
HeLa IC50 = 3910.0 nM 5.41 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 31586832
HFF IC50 = 5100.0 nM 5.29 Cytotoxicity against human HFF cells assessed as reduction in cell viability inc... 31586832
HepG2 IC50 = 5070.0 nM 5.29 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 31586832
MCF7 IC50 = 5620.0 nM 5.25 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31586832
CFPAC-1 IC50 = 5830.0 nM 5.23 Antiproliferative activity against human CFPAC-1 cells assessed as reduction in ... 31586832
HCT-116 IC50 = 9420.0 nM 5.03 Antiproliferative activity against human HCT116cells 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