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Compound Detail

CHEMBL4443505

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COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4443505
Phase Preclinical
Structure Type MOL
InChI Key CLZRGXQPCQFFTL-NHPFZIKMSA-N
8
Targets
14
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

570.7
MW (Da)
0.90
ALogP
8
HBA
3
HBD
138.6
PSA (Ų)
0.22
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H42N4O7
MW 570.69
Aromatic Rings 1
Heavy Atoms 41
NP-Likeness -0.34

Activity Summary

IC50 14 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteasome subunit beta type-8
CHEMBL5620
 IC50 7.08 7.08 83.0 2
Proteasome subunit beta type-8
CHEMBL1944492
 IC50 6.96 6.96 110.0 1
Proteasome subunit beta type-9
CHEMBL1944495
 IC50 6.65 6.65 223.0 2
Proteasome subunit beta type-5
CHEMBL1944494
 IC50 6.16 6.16 694.0 1
Proteasome Macropain subunit MB1
CHEMBL4662
 IC50 6.03 6.03 926.0 2
Proteasome Macropain subunit
CHEMBL3492
 IC50 5.93 5.93 1176.0 2
Proteasome subunit beta type-10
CHEMBL3317334
 IC50 5.84 5.84 1437.0 2
Proteasome component C5
CHEMBL4208
 IC50 4.44 4.44 36400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteasome subunit beta type-8 IC50 = 83.0 nM 7.08 Inhibition of 20S proteasome beta 5i (unknown origin) 31521028
Proteasome subunit beta type-8 IC50 = 83.0 nM 7.08 Inhibition of LMP7 in human MOLT4 cells by ELISA 30380863
Proteasome subunit beta type-8 IC50 = 110.0 nM 6.96 Inhibition of LMP7 in mouse A20 cells by ELISA 30380863
Proteasome subunit beta type-9 IC50 = 223.0 nM 6.65 Inhibition of 20S proteasome beta 1i (unknown origin) 31521028
Proteasome subunit beta type-9 IC50 = 223.0 nM 6.65 Inhibition of LMP2 in human MOLT4 cells by ELISA 30380863
Proteasome subunit beta type-5 IC50 = 694.0 nM 6.16 Inhibition of 20S proteosome beta 5 in mouse A20 cells by ELISA 30380863
Proteasome Macropain subunit MB1 IC50 = 926.0 nM 6.03 Inhibition of 20S proteasome beta 5c (unknown origin) 31521028
Proteasome Macropain subunit MB1 IC50 = 926.0 nM 6.03 Inhibition of 20S proteosome beta 5 in human MOLT4 cells by ELISA 30380863
Proteasome Macropain subunit IC50 = 1176.0 nM 5.93 Inhibition of 20S proteasome beta 2c (unknown origin) 31521028
Proteasome Macropain subunit IC50 = 1176.0 nM 5.93 Inhibition of 20S proteosome beta 2 in human MOLT4 cells by ELISA 30380863
Proteasome subunit beta type-10 IC50 = 1437.0 nM 5.84 Inhibition of 20S proteasome beta 2i (unknown origin) 31521028
Proteasome subunit beta type-10 IC50 = 1437.0 nM 5.84 Inhibition of MECL1 in human MOLT4 cells by ELISA 30380863
Proteasome component C5 IC50 = 36400.0 nM 4.44 Inhibition of 20S proteasome beta 1c (unknown origin) 31521028
Proteasome component C5 IC50 = 36421.0 nM 4.44 Inhibition of 20S proteosome beta 1 in human MOLT4 cells by ELISA 30380863

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