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Compound Detail

CHEMBL4741140

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COC[C@H](NC(=O)[C@H](CCC(=O)NC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1)C(=O)NCc1ccc(F)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4741140
Phase Preclinical
Structure Type MOL
InChI Key ACKUOPORWYFMTA-SVBPBHIXSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

614.7
MW (Da)
3.08
ALogP
6
HBA
4
HBD
142.7
PSA (Ų)
0.23
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 C31H39FN4O6S
MW 614.74
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -1.08

Activity Summary

EC50 5 meas. best 8.22
IC50 4 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteasome subunit beta type-8
CHEMBL5620
 IC50 9.1 8.325 0.8 2
RPMI-8226
CHEMBL614882
 EC50 8.22 7.19 6.0 2
Unchecked
CHEMBL612545
 EC50 7.75 7.75 18.0 1
MM1.S
CHEMBL4296471
 EC50 6.9 6.9 125.0 2
Proteasome Macropain subunit MB1
CHEMBL4662
 IC50 5.84 5.785 1456.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteasome subunit beta type-8 IC50 = 0.8 nM 9.1 Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity 33095579
RPMI-8226 EC50 = 6.0 nM 8.22 Synergistic cytotoxic activity against human RPMI-8226 cells after 72 hrs in pre... 36608337
Unchecked EC50 = 18.0 nM 7.75 Inhibition of anti-CD3 antibody-stimulated T cell proliferation in human PBMCs 33095579
Proteasome subunit beta type-8 IC50 = 28.0 nM 7.55 Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity in hu... 33095579
MM1.S EC50 = 125.0 nM 6.9 Cytotoxicity against human MM1.S cells after 72 hrs by celltitre-glo assay 36608337
MM1.S EC50 = 125.0 nM 6.9 Synergistic cytotoxic activity against human MM1.S cells after 72 hrs in presenc... 36608337
RPMI-8226 EC50 = 690.0 nM 6.16 Cytotoxicity against human RPMI-8226 cells after 72 hrs by celltitre-glo assay 36608337
Proteasome Macropain subunit MB1 IC50 = 1456.0 nM 5.84 Inhibition of human constitutive 20S proteasome beta 5 chymotrypsin-like activit... 33095579
Proteasome Macropain subunit MB1 IC50 = 1861.0 nM 5.73 Inhibition of human 20S constitutive proteasome beta 5 chymotrypsin-like activit... 33095579

Literature References

PubMed DOI Target Context # Activities
33095579 10.1021/acs.jmedchem.0c01520 Proteasome subunit beta type-8 3
33095579 10.1021/acs.jmedchem.0c01520 Unchecked 3
33095579 10.1021/acs.jmedchem.0c01520 Proteasome Macropain subunit MB1 2
36608337 10.1021/acs.jmedchem.2c00733 MM1.S 2
36608337 10.1021/acs.jmedchem.2c00733 RPMI-8226 2
33095579 10.1021/acs.jmedchem.0c01520 Proteasome subunit beta type-9 1
33095579 10.1021/acs.jmedchem.0c01520 Proteasome component C5 1
33095579 10.1021/acs.jmedchem.0c01520 Proteasome Macropain subunit 1
33095579 10.1021/acs.jmedchem.0c01520 Proteasome subunit beta type-10 1
33095579 10.1021/acs.jmedchem.0c01520 Procathepsin L 1
33095579 10.1021/acs.jmedchem.0c01520 Trypsin 1

Data from ChEMBL 36 via Core Engine