Compound Detail

CHEMBL4078891

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NC(=O)c1cnc2c(SSc3cccc4cc(C(N)=O)cnc34)cccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4078891
Phase	Preclinical
Structure Type	MOL
InChI Key	PYKBGJHTBCZDGQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

406.5

MW (Da)

3.78

ALogP

HBA

HBD

112.0

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
26S proteasome non-ATPase regulatory subunit 14 CHEMBL2007629	IC50	6.0	5.96	1000.0	2
STAM-binding protein CHEMBL4105848	IC50	5.77	5.77	1700.0	1
COP9 signalosome complex subunit 5 CHEMBL4105809	IC50	4.82	4.82	15300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
26S proteasome non-ATPase regulatory subunit 14	IC50	=	1000.0	nM	6.0	Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity ...	28191850
26S proteasome non-ATPase regulatory subunit 14	IC50	=	1200.0	nM	5.92	Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity ...	28191850
STAM-binding protein	IC50	=	1700.0	nM	5.77	Inhibition of AMSH (unknown origin) using DiUbK63TAMRA as substrate by fluoresce...	28191850
COP9 signalosome complex subunit 5	IC50	=	15300.0	nM	4.82	Inhibition of CSN5 (unknown origin) using SCFskp2-Nedd8OG as substrate after 1 h...	28191850

PubMed	DOI	Target Context	# Activities
28191850	10.1021/acs.jmedchem.6b01379	26S proteasome non-ATPase regulatory subunit 14	2
28191850	10.1021/acs.jmedchem.6b01379	COP9 signalosome complex subunit 5	1
28191850	10.1021/acs.jmedchem.6b01379	STAM-binding protein	1

Data from ChEMBL 36 via Core Engine