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Compound Detail

CHEMBL4465456

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CC(C)C[C@H](NC(=O)CN1CCCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4465456
Phase Preclinical
Structure Type MOL
InChI Key BSASWESTQXYVIM-UAFVBSIISA-N
10
Targets
15
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

604.8
MW (Da)
3.21
ALogP
6
HBA
3
HBD
120.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H48N4O5
MW 604.79
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness -0.19

Activity Summary

IC50 15 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteasome subunit beta type-5
CHEMBL1944494
 IC50 7.42 7.42 38.0 1
Proteasome Macropain subunit MB1
CHEMBL4662
 IC50 7.41 7.41 39.0 2
Proteasome subunit beta type-8
CHEMBL5620
 IC50 7.31 7.31 49.0 2
Proteasome subunit beta type-8
CHEMBL1944492
 IC50 7.25 7.25 56.0 1
Proteasome Macropain subunit
CHEMBL3492
 IC50 7.09 7.09 81.0 2
Proteasome subunit beta type-10
CHEMBL3317334
 IC50 7.01 7.01 97.0 2
Proteasome subunit beta type-2
CHEMBL3112378
 IC50 6.85 6.85 141.0 1
Proteasome subunit beta type-10
CHEMBL4523133
 IC50 6.8 6.8 159.0 1
Proteasome subunit beta type-9
CHEMBL1944491
 IC50 6.38 6.38 415.0 1
Proteasome subunit beta type-9
CHEMBL1944495
 IC50 6.38 6.375 415.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteasome subunit beta type-5 IC50 = 38.0 nM 7.42 Inhibition of 20S proteosome beta 5 in mouse A20 cells by ELISA 30380863
Proteasome Macropain subunit MB1 IC50 = 39.0 nM 7.41 Inhibition of 20S proteasome beta 5c (unknown origin) 31521028
Proteasome Macropain subunit MB1 IC50 = 39.0 nM 7.41 Inhibition of 20S proteosome beta 5 in human MOLT4 cells by ELISA 30380863
Proteasome subunit beta type-8 IC50 = 49.0 nM 7.31 Inhibition of 20S proteasome beta 5i (unknown origin) 31521028
Proteasome subunit beta type-8 IC50 = 49.0 nM 7.31 Inhibition of LMP7 in human MOLT4 cells by ELISA 30380863
Proteasome subunit beta type-8 IC50 = 56.0 nM 7.25 Inhibition of LMP7 in mouse A20 cells by ELISA 30380863
Proteasome Macropain subunit IC50 = 81.0 nM 7.09 Inhibition of 20S proteasome beta 2c (unknown origin) 31521028
Proteasome Macropain subunit IC50 = 81.0 nM 7.09 Inhibition of 20S proteosome beta 2 in human MOLT4 cells by ELISA 30380863
Proteasome subunit beta type-10 IC50 = 97.0 nM 7.01 Inhibition of 20S proteasome beta 2i (unknown origin) 31521028
Proteasome subunit beta type-10 IC50 = 97.0 nM 7.01 Inhibition of MECL1 in human MOLT4 cells by ELISA 30380863
Proteasome subunit beta type-2 IC50 = 141.0 nM 6.85 Inhibition of 20S proteosome beta 2 in mouse A20 cells by ELISA 30380863
Proteasome subunit beta type-10 IC50 = 159.0 nM 6.8 Inhibition of MECL1 in mouse A20 cells by ELISA 30380863
Proteasome subunit beta type-9 IC50 = 415.0 nM 6.38 Inhibition of LMP2 in human MOLT4 cells by ELISA 30380863
Proteasome subunit beta type-9 IC50 = 415.0 nM 6.38 Inhibition of LMP2 in mouse A20 cells by ELISA 30380863
Proteasome subunit beta type-9 IC50 = 425.0 nM 6.37 Inhibition of 20S proteasome beta 1i (unknown origin) 31521028

Literature References

PubMed DOI Target Context # Activities
31521028 10.1016/j.ejmech.2019.111646 Unchecked 2
30380863 10.1021/acs.jmedchem.8b01201 Proteasome subunit beta type-10 2
30380863 10.1021/acs.jmedchem.8b01201 Proteasome subunit beta type-9 2
30380863 10.1021/acs.jmedchem.8b01201 Proteasome subunit beta type-8 2
30380863 10.1021/acs.jmedchem.8b01201 Proteasome subunit beta type-2 1
30380863 10.1021/acs.jmedchem.8b01201 Proteasome subunit beta type-1 1
30380863 10.1021/acs.jmedchem.8b01201 Proteasome subunit beta type-5 1
30380863 10.1021/acs.jmedchem.8b01201 Proteasome Macropain subunit 1
30380863 10.1021/acs.jmedchem.8b01201 Proteasome component C5 1
30380863 10.1021/acs.jmedchem.8b01201 Proteasome Macropain subunit MB1 1
30380863 10.1021/acs.jmedchem.8b01201 No relevant target 1
31521028 10.1016/j.ejmech.2019.111646 Proteasome Macropain subunit 1
31521028 10.1016/j.ejmech.2019.111646 Proteasome subunit beta type-10 1
31521028 10.1016/j.ejmech.2019.111646 Proteasome component C5 1
31521028 10.1016/j.ejmech.2019.111646 Proteasome subunit beta type-9 1
31521028 10.1016/j.ejmech.2019.111646 Proteasome Macropain subunit MB1 1
31521028 10.1016/j.ejmech.2019.111646 Proteasome subunit beta type-8 1

Data from ChEMBL 36 via Core Engine