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Compound Detail

CHEMBL3629678

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CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3629678
Phase Preclinical
Structure Type MOL
InChI Key DEYSFEQWDNFNBI-AXYLIBAESA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

552.8
MW (Da)
4.11
ALogP
4
HBA
4
HBD
116.4
PSA (Ų)
0.21
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H48N4O4
MW 552.76
Aromatic Rings 1
Heavy Atoms 40
NP-Likeness 0.58

Activity Summary

IC50 8 meas. best 8.66
Ki 3 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteasome Macropain subunit MB1
CHEMBL4662
 Ki 9.85 9.325 0.1 2
Unchecked
CHEMBL612545
 Ki 9.85 9.85 0.1 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.66 8.2067 2.2 3
CCRF-CEM
CHEMBL382
 IC50 8.37 8.37 4.3 1
HCT-116
CHEMBL394
 IC50 8.24 8.07 5.7 2
RKO
CHEMBL614879
 IC50 7.93 7.93 11.8 1
A-431
CHEMBL614069
 IC50 7.85 7.85 14.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteasome Macropain subunit MB1 Ki = 0.14 nM 9.85 Inhibition of proteasome beta-5 (unknown origin) 26231162
Unchecked Ki = 0.14 nM 9.85 Inhibition of human 20S proteasome beta5 chymotrypsin-like activity using Suc-LL... 38850999
Proteasome Macropain subunit MB1 Ki = 1.6 nM 8.8 Inhibition of 20S proteasome beta-5 (unknown origin) 38704960
NON-PROTEIN TARGET IC50 = 2.2 nM 8.66 Cytotoxicity against human RPMI8266 cells 26231162
CCRF-CEM IC50 = 4.3 nM 8.37 Antiproliferative activity against human CCRF-CEM cells after 72 hrs by oxylucif... 26231162
HCT-116 IC50 = 5.7 nM 8.24 Cytotoxicity against human HCT-116 cells 38850999
NON-PROTEIN TARGET IC50 = 9.0 nM 8.05 Antiproliferative activity against human RPMI8266 cells after 72 hrs by oxylucif... 26231162
RKO IC50 = 11.8 nM 7.93 Antiproliferative activity against human RKO cells after 72 hrs by oxyluciferin ... 26231162
NON-PROTEIN TARGET IC50 = 12.3 nM 7.91 Antiproliferative activity against human TOV21G cells after 72 hrs by oxylucifer... 26231162
HCT-116 IC50 = 12.6 nM 7.9 Antiproliferative activity against human HCT116 cells after 72 hrs by oxylucifer... 26231162
A-431 IC50 = 14.1 nM 7.85 Antiproliferative activity against human A431 cells after 72 hrs by oxyluciferin... 26231162

Literature References

PubMed DOI Target Context # Activities
26231162 10.1016/j.bmcl.2015.06.015 NON-PROTEIN TARGET 3
26231162 10.1016/j.bmcl.2015.06.015 Proteasome Macropain subunit MB1 1
26231162 10.1016/j.bmcl.2015.06.015 A-431 1
26231162 10.1016/j.bmcl.2015.06.015 HCT-116 1
26231162 10.1016/j.bmcl.2015.06.015 RKO 1
26231162 10.1016/j.bmcl.2015.06.015 CCRF-CEM 1
38704960 10.1016/j.bmc.2024.117733 Proteasome Macropain subunit MB1 1
38850999 10.1016/j.bmc.2024.117773 Unchecked 1
38850999 10.1016/j.bmc.2024.117773 HCT-116 1

Data from ChEMBL 36 via Core Engine