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Compound Detail

CHEMBL392916

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CCC(=C(c1ccc(OCCN2CCCC2)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL392916
Phase Preclinical
Structure Type MOL
InChI Key XQQWCGJGUHJSLR-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

510.7
MW (Da)
7.00
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C34H42N2O2
MW 510.72
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.44

Activity Summary

IC50 9 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 9.22 9.22 0.6 1
Zaire ebolavirus
CHEMBL4513181
 IC50 7.7 7.7 20.0 1
Unchecked
CHEMBL612545
 IC50 6.85 6.85 140.0 1
Marburgvirus
CHEMBL4296577
 IC50 6.21 6.01 610.0 2
HL-60
CHEMBL383
 IC50 5.52 5.46 3000.0 2
Proteasome component C5
CHEMBL4208
 IC50 5.2 5.2 6370.0 1
Proteasome Macropain subunit MB1
CHEMBL4662
 IC50 5.18 5.18 6560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 0.6 nM 9.22 Antagonist activity at ER-alpha in human MCF-7:WS8 cells transfected with an est... 32886512
Zaire ebolavirus IC50 = 20.0 nM 7.7 Antiviral activity against pseudotyped Ebola virus - Mayinga, Zaire infected in ... 32886512
Unchecked IC50 = 140.0 nM 6.85 Antiviral activity against pseudotyped Ebola virus - Zaire (1995) Kikwit infecte... 32886512
Marburgvirus IC50 = 610.0 nM 6.21 Antiviral activity against pseudotyped Marburgvirus-Musoke infected in human A54... 32886512
Marburgvirus IC50 = 1560.0 nM 5.81 Antiviral activity against pseudotyped Marburgvirus-Angola infected in human A54... 32886512
HL-60 IC50 = 3000.0 nM 5.52 Antitumor activity against HL60 cells after 6 hrs by MTT assay 17346960
HL-60 IC50 = 4000.0 nM 5.4 Antitumor activity against HL60 cells after 3 hrs by MTT assay 17346960
Proteasome component C5 IC50 = 6370.0 nM 5.2 Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed... 24321833
Proteasome Macropain subunit MB1 IC50 = 6560.0 nM 5.18 Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit ... 24321833

Literature References

PubMed DOI Target Context # Activities
32886512 10.1021/acs.jmedchem.0c01001 Unchecked 12
17346960 10.1016/j.bmcl.2007.02.037 HL-60 7
24321833 10.1016/j.ejmech.2013.11.009 Unchecked 2
32886512 10.1021/acs.jmedchem.0c01001 Estrogen receptor 2
32886512 10.1021/acs.jmedchem.0c01001 Marburgvirus 2
24321833 10.1016/j.ejmech.2013.11.009 Proteasome Macropain subunit 1
24321833 10.1016/j.ejmech.2013.11.009 Proteasome Macropain subunit MB1 1
24321833 10.1016/j.ejmech.2013.11.009 Proteasome component C5 1
32886512 10.1021/acs.jmedchem.0c01001 A549 1
32886512 10.1021/acs.jmedchem.0c01001 Zaire ebolavirus 1

Data from ChEMBL 36 via Core Engine