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Compound Detail

CHEMBL4577522

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O=C1O[C@H]([C@@H](O)Cn2cc(CCO)nn2)C(OCc2ccccc2)=C1OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4577522
Phase Preclinical
Structure Type MOL
InChI Key LPVBOHVKOSVRMK-LEWJYISDSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
1.74
ALogP
9
HBA
2
HBD
115.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N3O6
MW 451.48
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.02

Activity Summary

IC50 5 meas. best 4.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HFF
CHEMBL614071
 IC50 4.23 4.23 58530.0 1
MCF7
CHEMBL387
 IC50 4.2 4.2 63370.0 1
HepG2
CHEMBL395
 IC50 4.17 4.17 68060.0 1
HeLa
CHEMBL399
 IC50 4.16 4.16 68770.0 1
HCT-116
CHEMBL394
 IC50 4.14 4.14 72690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HFF IC50 = 58530.0 nM 4.23 Cytotoxicity against human HFF cells assessed as reduction in cell viability inc... 31586832
MCF7 IC50 = 63370.0 nM 4.2 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31586832
HepG2 IC50 = 68060.0 nM 4.17 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 31586832
HeLa IC50 = 68770.0 nM 4.16 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 31586832
HCT-116 IC50 = 72690.0 nM 4.14 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