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Compound Detail

CHEMBL4441524

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

Basic Information

ChEMBL ID CHEMBL4441524
Phase Preclinical
Structure Type MOL
InChI Key ONVNUBAXWAHVEF-WNVKXBHVSA-N
6
Targets
9
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

569.7
MW (Da)
2.12
ALogP
7
HBA
4
HBD
146.4
PSA (Ų)
0.21
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H43N3O7
MW 569.70
Aromatic Rings 1
Heavy Atoms 41
NP-Likeness 0.16

Activity Summary

IC50 9 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteasome subunit beta type-8
CHEMBL5620
 IC50 7.47 7.47 34.0 2
Proteasome subunit beta type-8
CHEMBL1944492
 IC50 6.43 6.43 374.0 1
Proteasome subunit beta type-9
CHEMBL1944495
 IC50 5.73 5.73 1850.0 2
Proteasome subunit beta type-5
CHEMBL1944494
 IC50 5.58 5.58 2650.0 1
Proteasome Macropain subunit MB1
CHEMBL4662
 IC50 5.57 5.57 2670.0 2
Proteasome subunit beta type-9
CHEMBL1944491
 IC50 5.4 5.4 3960.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 73.0 mL.min-1.kg-1 Mus musculus
T1/2 0.1167 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteasome subunit beta type-8 IC50 = 34.0 nM 7.47 Inhibition of 20S proteasome beta 5i (unknown origin) 31521028
Proteasome subunit beta type-8 IC50 = 34.0 nM 7.47 Inhibition of LMP7 in human MOLT4 cells by ELISA 30380863
Proteasome subunit beta type-8 IC50 = 374.0 nM 6.43 Inhibition of LMP7 in mouse A20 cells by ELISA 30380863
Proteasome subunit beta type-9 IC50 = 1850.0 nM 5.73 Inhibition of 20S proteasome beta 1i (unknown origin) 31521028
Proteasome subunit beta type-9 IC50 = 1850.0 nM 5.73 Inhibition of LMP2 in human MOLT4 cells by ELISA 30380863
Proteasome subunit beta type-5 IC50 = 2650.0 nM 5.58 Inhibition of 20S proteosome beta 5 in mouse A20 cells by ELISA 30380863
Proteasome Macropain subunit MB1 IC50 = 2670.0 nM 5.57 Inhibition of 20S proteasome beta 5c (unknown origin) 31521028
Proteasome Macropain subunit MB1 IC50 = 2670.0 nM 5.57 Inhibition of 20S proteosome beta 5 in human MOLT4 cells by ELISA 30380863
Proteasome subunit beta type-9 IC50 = 3960.0 nM 5.4 Inhibition of LMP2 in mouse A20 cells by ELISA 30380863

Literature References

PubMed DOI Target Context # Activities
30380863 10.1021/acs.jmedchem.8b01201 Mus musculus 10
30380863 10.1021/acs.jmedchem.8b01201 PBMC 8
30380863 10.1021/acs.jmedchem.8b01201 ADMET 6
30380863 10.1021/acs.jmedchem.8b01201 Proteasome subunit beta type-9 4
30380863 10.1021/acs.jmedchem.8b01201 Proteasome subunit beta type-10 4
30380863 10.1021/acs.jmedchem.8b01201 Proteasome subunit beta type-8 4
31521028 10.1016/j.ejmech.2019.111646 Unchecked 2
31521028 10.1016/j.ejmech.2019.111646 Proteasome Macropain subunit 1
30380863 10.1021/acs.jmedchem.8b01201 No relevant target 1
31521028 10.1016/j.ejmech.2019.111646 Proteasome subunit beta type-10 1
30380863 10.1021/acs.jmedchem.8b01201 Proteasome Macropain subunit MB1 1
30380863 10.1021/acs.jmedchem.8b01201 Proteasome component C5 1
31521028 10.1016/j.ejmech.2019.111646 Proteasome component C5 1
30380863 10.1021/acs.jmedchem.8b01201 Proteasome Macropain subunit 1
30380863 10.1021/acs.jmedchem.8b01201 Proteasome subunit beta type-5 1
30380863 10.1021/acs.jmedchem.8b01201 Proteasome subunit beta type-1 1
30380863 10.1021/acs.jmedchem.8b01201 Proteasome subunit beta type-2 1
30380863 10.1021/acs.jmedchem.8b01201 Unchecked 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

Data from ChEMBL 36 via Core Engine