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Compound Detail

CHEMBL3099618

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CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3099618
Phase Preclinical
Structure Type MOL
InChI Key CVNPFNZJSHRZFA-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

566.8
MW (Da)
8.57
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.21
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H50N2O2
MW 566.83
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -0.41

Activity Summary

IC50 7 meas. best 6.47
Ki 2 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteasome Macropain subunit
CHEMBL3492
 IC50 6.47 6.47 340.0 1
Proteasome component C5
CHEMBL4208
 Ki 6.47 6.47 340.0 1
Proteasome component C5
CHEMBL4208
 IC50 6.37 6.255 430.0 2
Proteasome Macropain subunit MB1
CHEMBL4662
 Ki 6.24 6.24 580.0 1
Proteasome Macropain subunit MB1
CHEMBL4662
 IC50 6.19 5.7133 640.0 3
Unchecked
CHEMBL612545
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteasome Macropain subunit IC50 = 340.0 nM 6.47 Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit asses... 24321833
Proteasome component C5 Ki = 340.0 nM 6.47 Competitive inhibition of PGPH-like activity of human 20S proteasome beta 1 subu... 24321833
Proteasome component C5 IC50 = 430.0 nM 6.37 Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed... 24321833
Proteasome Macropain subunit MB1 Ki = 580.0 nM 6.24 Noncompetitive inhibition of chymotrypsin-like activity of human 20S proteasome ... 24321833
Proteasome Macropain subunit MB1 IC50 = 640.0 nM 6.19 Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit ... 24321833
Proteasome component C5 IC50 = 720.0 nM 6.14 Inhibition of PGPH activity of human 20S proteasome using Z-LLE-MCA as substrate... 29407987
Proteasome Macropain subunit MB1 IC50 = 1020.0 nM 5.99 Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-... 29407987
Unchecked IC50 = 1800.0 nM 5.75 Inhibition of chymotrypsin-like activity of Saccharomyces cerevisiae 20S proteas... 24321833
Proteasome Macropain subunit MB1 IC50 = 11000.0 nM 4.96 Inhibition of chymotrypsin-like activity of 26S proteasome in human RPMI8226 cel... 29407987

Literature References

PubMed DOI Target Context # Activities
29407987 10.1016/j.ejmech.2018.01.045 Proteasome Macropain subunit MB1 6
24321833 10.1016/j.ejmech.2013.11.009 HeLa 4
24321833 10.1016/j.ejmech.2013.11.009 Unchecked 4
24321833 10.1016/j.ejmech.2013.11.009 Proteasome Macropain subunit MB1 4
24321833 10.1016/j.ejmech.2013.11.009 Proteasome component C5 4
29407987 10.1016/j.ejmech.2018.01.045 Proteasome component C5 4
29407987 10.1016/j.ejmech.2018.01.045 Proteasome Macropain subunit 4
29407987 10.1016/j.ejmech.2018.01.045 KMS-11 2
29407987 10.1016/j.ejmech.2018.01.045 RPMI-8226 2
24321833 10.1016/j.ejmech.2013.11.009 HEK293 1
24321833 10.1016/j.ejmech.2013.11.009 HL-60 1
24321833 10.1016/j.ejmech.2013.11.009 Proteasome Macropain subunit 1

Data from ChEMBL 36 via Core Engine