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Compound Detail

CHEMBL4290977

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C[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4290977
Phase Preclinical
Structure Type MOL
InChI Key MVIKIWUDHUBUEP-LJWWSQQRSA-N
10
Targets
10
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

606.7
MW (Da)
3.42
ALogP
6
HBA
5
HBD
145.9
PSA (Ų)
0.17
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H34N4O6
MW 606.68
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -0.33

Activity Summary

IC50 6 meas. best 6.95
EC50 4 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteasome Macropain subunit MB1
CHEMBL4662
 IC50 6.95 6.95 113.0 1
Proteasome subunit beta type-8
CHEMBL5620
 IC50 6.77 6.77 170.0 1
HCT-116
CHEMBL394
 EC50 5.0 5.0 10000.0 1
MCF7
CHEMBL387
 EC50 4.68 4.68 21000.0 1
MDA-MB-231
CHEMBL400
 EC50 4.64 4.64 23000.0 1
PC-3
CHEMBL390
 EC50 4.62 4.62 24000.0 1
Proteasome Macropain subunit
CHEMBL3492
 IC50 4.58 4.58 26000.0 1
Proteasome subunit beta type-10
CHEMBL3317334
 IC50 4.55 4.55 28300.0 1
Proteasome component C5
CHEMBL4208
 IC50 4.46 4.46 35000.0 1
Proteasome subunit beta type-9
CHEMBL1944495
 IC50 4.28 4.28 52000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteasome Macropain subunit MB1 IC50 = 113.0 nM 6.95 Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as sub... 29339252
Proteasome subunit beta type-8 IC50 = 170.0 nM 6.77 Inhibition of human 20S immunoproteasome beta-5 using Suc-LLVY-AMC as substrate ... 29339252
HCT-116 EC50 = 10000.0 nM 5.0 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 29339252
MCF7 EC50 = 21000.0 nM 4.68 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 29339252
MDA-MB-231 EC50 = 23000.0 nM 4.64 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 29339252
PC-3 EC50 = 24000.0 nM 4.62 Cytotoxicity against human PC3 cells assessed as reduction in cell viability aft... 29339252
Proteasome Macropain subunit IC50 = 26000.0 nM 4.58 Inhibition of human 20S constitutive proteasome beta-2 using BocLRR-AMC as subst... 29339252
Proteasome subunit beta type-10 IC50 = 28300.0 nM 4.55 Inhibition of human 20S immunoproteasome beta-2 using BocLRR-AMC as substrate in... 29339252
Proteasome component C5 IC50 = 35000.0 nM 4.46 Inhibition of human 20S constitutive proteasome beta-1 using Z-LLE-betaNA as sub... 29339252
Proteasome subunit beta type-9 IC50 = 52000.0 nM 4.28 Inhibition of human 20S immunoproteasome beta-1 using Ac-PAL-AMC as substrate in... 29339252

Literature References

PubMed DOI Target Context # Activities
29339252 10.1016/j.ejmech.2018.01.013 Proteasome component C5 2
29339252 10.1016/j.ejmech.2018.01.013 Proteasome Macropain subunit MB1 2
29339252 10.1016/j.ejmech.2018.01.013 Proteasome subunit beta type-8 2
29339252 10.1016/j.ejmech.2018.01.013 Proteasome subunit beta type-9 2
29339252 10.1016/j.ejmech.2018.01.013 Proteasome Macropain subunit 2
29339252 10.1016/j.ejmech.2018.01.013 Proteasome subunit beta type-10 2
29339252 10.1016/j.ejmech.2018.01.013 Huh-7 1
29339252 10.1016/j.ejmech.2018.01.013 Caco-2 1
29339252 10.1016/j.ejmech.2018.01.013 MDA-MB-231 1
29339252 10.1016/j.ejmech.2018.01.013 HCT-116 1
29339252 10.1016/j.ejmech.2018.01.013 PC-3 1
29339252 10.1016/j.ejmech.2018.01.013 NCI-H727 1
29339252 10.1016/j.ejmech.2018.01.013 MCF7 1
29339252 10.1016/j.ejmech.2018.01.013 Fibroblast 1

Data from ChEMBL 36 via Core Engine