Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3218837

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)(C)CNC(=O)C[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccncc1)C(=O)NCc1ccccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3218837
Phase Preclinical
Structure Type MOL
InChI Key LJQBIIJYQRCLSH-NSOVKSMOSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

645.2
MW (Da)
3.48
ALogP
6
HBA
5
HBD
162.2
PSA (Ų)
0.11
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H37ClN6O5
MW 645.16
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness -0.77

Activity Summary

IC50 7 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteasome Macropain subunit MB1
CHEMBL4662
 IC50 8.96 8.748 1.1 5
Proteasome subunit beta type-8
CHEMBL5620
 IC50 8.96 8.96 1.1 1
Nuclear factor NF-kappa-B complex
CHEMBL2094258
 IC50 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteasome Macropain subunit MB1 IC50 = 1.1 nM 8.96 Inhibition of 20s constitutive proteasome chymotrypsin-like activity in human er... 28027531
Proteasome subunit beta type-8 IC50 = 1.1 nM 8.96 Inhibition of 20S immunoproteasome beta 5i subunit in human peripheral blood mon... 33223460
Proteasome Macropain subunit MB1 IC50 = 1.2 nM 8.92 Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AM... -
Proteasome Macropain subunit MB1 IC50 = 1.2 nM 8.92 Inhibition of 20s immunoproteasome chymotrypsin-like activity in human periphera... 28027531
Proteasome Macropain subunit MB1 IC50 = 1.2 nM 8.92 Inhibition of constitutive 20S proteasome beta 5 subunit in human erythrocytes u... 33223460
Proteasome Macropain subunit MB1 IC50 = 9.5 nM 8.02 Inhibition of 26S proteasome beta5 subunit in human Calu6 cells using Suc-LLVY-a... -
Nuclear factor NF-kappa-B complex IC50 = 12.0 nM 7.92 Inhibition of NFkappaB in HEK293 cells incubated for 1 hr prior to TNF-alpha cha... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C2MD20060K Proteasome Macropain subunit MB1 2
- 10.1039/C2MD20060K Liver microsome 2
28027531 10.1016/j.ejmech.2016.12.034 Proteasome Macropain subunit MB1 2
- 10.1039/C2MD20060K Proteasome component C5 1
- 10.1039/C2MD20060K Proteasome Macropain subunit 1
- 10.1039/C2MD20060K Nuclear factor NF-kappa-B complex 1
- 10.1039/C2MD20060K NON-PROTEIN TARGET 1
33223460 10.1016/j.bmc.2020.115867 Proteasome subunit beta type-8 1
33223460 10.1016/j.bmc.2020.115867 Proteasome Macropain subunit MB1 1

Data from ChEMBL 36 via Core Engine