Compound Detail

CHEMBL5595804

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CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCC[N+](CC)(CC)CC.[Br-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5595804
Phase	Preclinical
Structure Type	MOL
InChI Key	OQSYZPSFWXFYHK-XLQCLRHOSA-N
Parent Compound	CHEMBL6068818
Active Moiety	CHEMBL6068818

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

662.1

MW (Da)

8.84

ALogP

HBA

HBD

79.5

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 11 meas. best 6.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462	IC50	6.92	6.92	120.0	1
OCI-Ly7 CHEMBL4523564	IC50	6.35	6.35	450.0	1
NAD-dependent protein deacetylase sirtuin-3, mitochondrial CHEMBL4461	IC50	6.31	6.31	490.0	1
NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506	IC50	6.23	6.23	590.0	1
KARPAS-422 CHEMBL2366368	IC50	6.19	6.19	650.0	1
MCF7 CHEMBL387	IC50	5.68	5.68	2100.0	1
HCT-116 CHEMBL394	IC50	5.35	5.35	4500.0	1
MDA-MB-231 CHEMBL400	IC50	5.29	5.29	5100.0	1
A2058 CHEMBL613503	IC50	5.23	5.23	5900.0	1
A549 CHEMBL392	IC50	5.0	5.0	10000.0	1
ASPC1 CHEMBL612588	IC50	4.97	4.97	10700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NAD-dependent protein deacetylase sirtuin-2	IC50	=	120.0	nM	6.92	Inhibition of human SIRT2 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac...	39191393
OCI-Ly7	IC50	=	450.0	nM	6.35	Inhibition of cell proliferation in human OCILY7 cells incubated for 72 hrs by C...	39191393
NAD-dependent protein deacetylase sirtuin-3, mitochondrial	IC50	=	490.0	nM	6.31	Inhibition of human SIRT3 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac...	39191393
NAD-dependent protein deacetylase sirtuin-1	IC50	=	590.0	nM	6.23	Inhibition of human SIRT1 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac...	39191393
KARPAS-422	IC50	=	650.0	nM	6.19	Inhibition of cell proliferation in human KARPAS-422 cells incubated for 72 hrs ...	39191393
MCF7	IC50	=	2100.0	nM	5.68	Inhibition of cell proliferation in human MCF7 cells incubated for 72 hrs by Cel...	39191393
HCT-116	IC50	=	4500.0	nM	5.35	Inhibition of cell proliferation in human HCT-116 cells incubated for 72 hrs by ...	39191393
MDA-MB-231	IC50	=	5100.0	nM	5.29	Inhibition of cell proliferation in human MDA-MB-231 cells incubated for 72 hrs ...	39191393
A2058	IC50	=	5900.0	nM	5.23	Inhibition of cell proliferation in human A2058 cells incubated for 72 hrs by Ce...	39191393
A549	IC50	=	10000.0	nM	5.0	Inhibition of cell proliferation in human A549 cells incubated for 72 hrs by Cel...	39191393
ASPC1	IC50	=	10700.0	nM	4.97	Inhibition of cell proliferation in human ASPC1 cells incubated for 72 hrs by Ce...	39191393

PubMed	DOI	Target Context	# Activities
39191393	10.1021/acs.jmedchem.4c01053	ADMET	14
39191393	10.1021/acs.jmedchem.4c01053	NAD-dependent protein deacetylase sirtuin-3, mitochondrial	4
39191393	10.1021/acs.jmedchem.4c01053	NAD-dependent protein deacetylase sirtuin-1	2
39191393	10.1021/acs.jmedchem.4c01053	NAD-dependent protein deacetylase sirtuin-2	2
39191393	10.1021/acs.jmedchem.4c01053	OCI-Ly7	2
39191393	10.1021/acs.jmedchem.4c01053	KARPAS-422	1
39191393	10.1021/acs.jmedchem.4c01053	MCF7	1
39191393	10.1021/acs.jmedchem.4c01053	MDA-MB-231	1
39191393	10.1021/acs.jmedchem.4c01053	HCT-116	1
39191393	10.1021/acs.jmedchem.4c01053	A549	1
39191393	10.1021/acs.jmedchem.4c01053	A2058	1
39191393	10.1021/acs.jmedchem.4c01053	ASPC1	1
39191393	10.1021/acs.jmedchem.4c01053	No relevant target	1

Data from ChEMBL 36 via Core Engine