Compound Detail

CHEMBL5084955

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Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCCCCCOCC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)C(C)(C)C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5084955
Phase	Preclinical
Structure Type	MOL
InChI Key	BOXZMOCGSKLDAH-OUZJXKGJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

898.1

MW (Da)

6.46

ALogP

HBA

HBD

214.3

PSA (Å²)

0.04

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.42

EC50 1 meas. best 5.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.42	6.25	380.0	3
HCT-116 CHEMBL394	EC50	5.28	5.28	5200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	380.0	nM	6.42	Inhibition of HDAC3-SMRT (unknown origin) using Boc- (Ac)Lys-AMC as substrate pr...	35293758
Unchecked	IC50	=	570.0	nM	6.24	Inhibition of HDAC1-CoREST-LSD1 (unknown origin) using Boc- (Ac)Lys-AMC as subst...	35293758
Unchecked	IC50	=	820.0	nM	6.09	Inhibition of HDAC2-CoREST-LSD1 (unknown origin) using Boc- (Ac)Lys-AMC as subst...	35293758
HCT-116	EC50	=	5200.0	nM	5.28	Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability...	35293758

PubMed	DOI	Target Context	# Activities
35293758	10.1021/acs.jmedchem.1c02179	von Hippel-Lindau disease tumor suppressor/Histone deacetylase 1	11
35293758	10.1021/acs.jmedchem.1c02179	HCT-116	11
35293758	10.1021/acs.jmedchem.1c02179	von Hippel-Lindau disease tumor suppressor/Histone deacetylase 2	10
35293758	10.1021/acs.jmedchem.1c02179	von Hippel-Lindau disease tumor suppressor/Histone deacetylase 3	8
35293758	10.1021/acs.jmedchem.1c02179	Unchecked	3

Data from ChEMBL 36 via Core Engine