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Compound Detail

CHEMBL2346855

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CCCc1ccc(OCC(=O)N(Cc2nc(-c3cccnc3)no2)C(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2346855
Phase Preclinical
Structure Type MOL
InChI Key ZVVXAODXPVWGMF-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
3.90
ALogP
6
HBA
0
HBD
81.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N4O3
MW 394.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.02

Activity Summary

IC50 8 meas. best 8.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 8.53 8.53 3.0 1
HGC-27
CHEMBL1075463
 IC50 8.47 8.47 3.4 1
Proteasome Macropain subunit MB1
CHEMBL4662
 IC50 8.3 7.6367 5.0 3
Unchecked
CHEMBL612545
 IC50 7.57 7.57 27.0 1
Proteasome subunit beta type-8
CHEMBL5620
 IC50 5.66 5.66 2170.0 1
MDA-MB-231
CHEMBL400
 IC50 5.12 5.12 7600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 2.95 nM 8.53 Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay 30391816
HGC-27 IC50 = 3.35 nM 8.47 Antiproliferative activity against human HGC27 cells after 72 hrs by MTT assay 30391816
Proteasome Macropain subunit MB1 IC50 = 5.0 nM 8.3 Inhibition of human 20s constitutive proteasome beta-5c 36608337
Unchecked IC50 = 27.0 nM 7.57 Inhibition of chymotrypsin-like activity of rabbit 20s proteasome beta5 subunit ... 23547706
Proteasome Macropain subunit MB1 IC50 = 27.0 nM 7.57 Inhibition of 20s constitutive proteasome beta-5c (unknown origin) 36608337
Proteasome Macropain subunit MB1 IC50 = 92.0 nM 7.04 Inhibition of human chymotrypsin-like activity of 20S constitutive proteasome us... 30391816
Proteasome subunit beta type-8 IC50 = 2170.0 nM 5.66 Inhibition of 20s immunoproteasome beta-5i subunit (unknown origin) 36608337
MDA-MB-231 IC50 = 7600.0 nM 5.12 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 32853683

Literature References

PubMed DOI Target Context # Activities
23547706 10.1021/jm400221d Unchecked 3
36608337 10.1021/acs.jmedchem.2c00733 Proteasome subunit beta type-8 2
36608337 10.1021/acs.jmedchem.2c00733 Proteasome Macropain subunit MB1 2
30391816 10.1016/j.ejmech.2018.10.056 Proteasome Macropain subunit MB1 2
30391816 10.1016/j.ejmech.2018.10.056 Proteasome component C5 1
30391816 10.1016/j.ejmech.2018.10.056 ADMET 1
30391816 10.1016/j.ejmech.2018.10.056 Proteasome subunit beta type-8 1
30391816 10.1016/j.ejmech.2018.10.056 HepG2 1
30391816 10.1016/j.ejmech.2018.10.056 HGC-27 1
30391816 10.1016/j.ejmech.2018.10.056 RPMI-8226 1
30391816 10.1016/j.ejmech.2018.10.056 MM1.S 1
30391816 10.1016/j.ejmech.2018.10.056 MV4-11 1
32853683 10.1016/j.bmcl.2020.127508 MDA-MB-231 1
32853683 10.1016/j.bmcl.2020.127508 Proteasome Macropain subunit 1
32853683 10.1016/j.bmcl.2020.127508 Proteasome component C5 1
30391816 10.1016/j.ejmech.2018.10.056 Proteasome Macropain subunit 1
23547706 10.1021/jm400221d MDA-MB-468 1

Data from ChEMBL 36 via Core Engine