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Compound Detail

CHEMBL484156

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COC[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](COC)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL484156
Phase Preclinical
Structure Type MOL
InChI Key RQDDUSFPICWDPV-KLMMPHRKSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

482.5
MW (Da)
-0.25
ALogP
9
HBA
3
HBD
161.4
PSA (Ų)
0.30
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H34N4O8
MW 482.53
Aromatic Rings 1
Heavy Atoms 34
NP-Likeness -0.23

Activity Summary

IC50 8 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.96 7.6833 11.0 3
Proteasome Macropain subunit MB1
CHEMBL4662
 IC50 7.7 7.7 20.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.66 7.25 22.0 2
Proteasome subunit beta type-8
CHEMBL5620
 IC50 6.62 6.57 238.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 11.0 nM 7.96 Inhibition of chymotrypsin-like activity of human 20S proteasome by spectrofluor... 19348473
Unchecked IC50 = 17.0 nM 7.77 Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit ... 19348473
Proteasome Macropain subunit MB1 IC50 = 20.0 nM 7.7 Inhibition of 20s constitutive proteasome beta-5c (unknown origin) 36608337
NON-PROTEIN TARGET IC50 = 22.0 nM 7.66 Cytotoxicity against human MESSA cells assessed as cell viability after 72 hrs b... 19348473
Unchecked IC50 = 48.0 nM 7.32 Inhibition of chymotrypsin-like activity of 20S proteasome in human MOLT4 cells ... 19348473
NON-PROTEIN TARGET IC50 = 145.0 nM 6.84 Cytotoxicity against multidrug resistance transporter expressing doxorubicin res... 19348473
Proteasome subunit beta type-8 IC50 = 238.0 nM 6.62 Inhibition of chymotrypsin-like activity of LMP7 immunoproteasome by proteasome ... 19348473
Proteasome subunit beta type-8 IC50 = 300.0 nM 6.52 Inhibition of 20s immunoproteasome beta-5i subunit (unknown origin) 36608337

Literature References

PubMed DOI Target Context # Activities
19348473 10.1021/jm801329v Unchecked 4
19348473 10.1021/jm801329v Mus musculus 2
19348473 10.1021/jm801329v NON-PROTEIN TARGET 2
19348473 10.1021/jm801329v No relevant target 2
19348473 10.1021/jm801329v ADMET 1
19348473 10.1021/jm801329v Liver microsomes 1
19348473 10.1021/jm801329v Proteasome subunit beta type-8 1
36608337 10.1021/acs.jmedchem.2c00733 Proteasome Macropain subunit MB1 1
36608337 10.1021/acs.jmedchem.2c00733 Proteasome subunit beta type-8 1

Data from ChEMBL 36 via Core Engine