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Compound Detail

CHEMBL4582139

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O=C1O[C@H]([C@@H](O)Cn2cc(C3CC3)nn2)C(OCc2ccccc2)=C1OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4582139
Phase Preclinical
Structure Type MOL
InChI Key PKOPBCSRRGMZRR-FCHUYYIVSA-N
9
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
3.09
ALogP
8
HBA
1
HBD
95.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25N3O5
MW 447.49
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.08

Activity Summary

IC50 8 meas. best 4.61
EC50 1 meas. best 4.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HFF
CHEMBL614071
 IC50 4.61 4.61 24310.0 1
MCF7
CHEMBL387
 IC50 4.59 4.59 25910.0 1
HeLa
CHEMBL399
 IC50 4.58 4.58 26520.0 1
HCT-116
CHEMBL394
 IC50 4.52 4.52 30360.0 1
HepG2
CHEMBL395
 IC50 4.42 4.42 38090.0 1
A549
CHEMBL392
 IC50 4.36 4.36 43850.0 1
Cytomegalovirus
CHEMBL613134
 EC50 4.35 4.35 44720.0 1
CFPAC-1
CHEMBL613506
 IC50 4.32 4.32 47670.0 1
SW-620
CHEMBL612262
 IC50 4.27 4.27 54220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HFF IC50 = 24310.0 nM 4.61 Cytotoxicity against human HFF cells assessed as reduction in cell viability inc... 31586832
MCF7 IC50 = 25910.0 nM 4.59 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31586832
HeLa IC50 = 26520.0 nM 4.58 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 31586832
HCT-116 IC50 = 30360.0 nM 4.52 Antiproliferative activity against human HCT116cells assessed as reduction in ce... 31586832
HepG2 IC50 = 38090.0 nM 4.42 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 31586832
A549 IC50 = 43850.0 nM 4.36 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31586832
Cytomegalovirus EC50 = 44720.0 nM 4.35 Antiviral activity against Cytomegalovirus AD169 infected in human HELF cells as... 31586832
CFPAC-1 IC50 = 47670.0 nM 4.32 Antiproliferative activity against human CFPAC-1 cells assessed as reduction in ... 31586832
SW-620 IC50 = 54220.0 nM 4.27 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 Human alphaherpesvirus 1 2
31586832 10.1016/j.ejmech.2019.111739 Influenza B virus 2
31586832 10.1016/j.ejmech.2019.111739 Influenza A virus H3N2 2
31586832 10.1016/j.ejmech.2019.111739 Influenza A virus 2
31586832 10.1016/j.ejmech.2019.111739 Unchecked 2
31586832 10.1016/j.ejmech.2019.111739 Human alphaherpesvirus 3 2
31586832 10.1016/j.ejmech.2019.111739 Cytomegalovirus 2
31586832 10.1016/j.ejmech.2019.111739 A549 1
31586832 10.1016/j.ejmech.2019.111739 Sindbis virus 1
31586832 10.1016/j.ejmech.2019.111739 HCT-116 1
31586832 10.1016/j.ejmech.2019.111739 HeLa 1
31586832 10.1016/j.ejmech.2019.111739 HepG2 1
31586832 10.1016/j.ejmech.2019.111739 MCF7 1
31586832 10.1016/j.ejmech.2019.111739 SW-620 1
31586832 10.1016/j.ejmech.2019.111739 HFF 1
31586832 10.1016/j.ejmech.2019.111739 Human alphaherpesvirus 2 1
31586832 10.1016/j.ejmech.2019.111739 Vaccinia virus 1
31586832 10.1016/j.ejmech.2019.111739 Human adenovirus 2 1
31586832 10.1016/j.ejmech.2019.111739 Human coronavirus 229E 1
31586832 10.1016/j.ejmech.2019.111739 Coxsackievirus B4 1

Data from ChEMBL 36 via Core Engine