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Compound Detail

CHEMBL4073553

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O=C(NCCc1nccs1)c1cnc2c(SSc3cccc4cc(C(=O)NCCc5nccs5)cnc34)cccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4073553
Phase Preclinical
Structure Type MOL
InChI Key RNEOHKZPZKEZCQ-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

628.8
MW (Da)
6.44
ALogP
10
HBA
2
HBD
109.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H24N6O2S4
MW 628.83
Aromatic Rings 6
Heavy Atoms 42
NP-Likeness -0.97

Activity Summary

IC50 7 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
26S proteasome non-ATPase regulatory subunit 14
CHEMBL2007629
 IC50 6.41 5.58 390.0 3
HEK-293T
CHEMBL3706568
 IC50 5.68 5.68 2100.0 1
A549
CHEMBL392
 IC50 5.42 5.42 3800.0 1
STAM-binding protein
CHEMBL4105848
 IC50 5.35 5.35 4500.0 1
COP9 signalosome complex subunit 5
CHEMBL4105809
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
26S proteasome non-ATPase regulatory subunit 14 IC50 = 390.0 nM 6.41 Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity ... 28191850
26S proteasome non-ATPase regulatory subunit 14 IC50 = 600.0 nM 6.22 Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity ... 28191850
HEK-293T IC50 = 2100.0 nM 5.68 Antiproliferative activity against human 293T cells after 72 hrs by Cell Titer-G... 28191850
A549 IC50 = 3800.0 nM 5.42 Antiproliferative activity against human A549 cells after 72 hrs by Cell Titer-G... 28191850
STAM-binding protein IC50 = 4500.0 nM 5.35 Inhibition of AMSH (unknown origin) using DiUbK63TAMRA as substrate by fluoresce... 28191850
COP9 signalosome complex subunit 5 IC50 = 30000.0 nM 4.52 Inhibition of CSN5 (unknown origin) using SCFskp2-Nedd8OG as substrate after 1 h... 28191850
26S proteasome non-ATPase regulatory subunit 14 IC50 = 77400.0 nM 4.11 Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity ... 28191850

Literature References

PubMed DOI Target Context # Activities
28191850 10.1021/acs.jmedchem.6b01379 26S proteasome non-ATPase regulatory subunit 14 3
28191850 10.1021/acs.jmedchem.6b01379 Unchecked 2
28191850 10.1021/acs.jmedchem.6b01379 COP9 signalosome complex subunit 5 1
28191850 10.1021/acs.jmedchem.6b01379 STAM-binding protein 1
28191850 10.1021/acs.jmedchem.6b01379 HEK-293T 1
28191850 10.1021/acs.jmedchem.6b01379 A549 1
28191850 10.1021/acs.jmedchem.6b01379 No relevant target 1

Data from ChEMBL 36 via Core Engine