Compound Detail

CHEMBL4456886

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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)Nc2ccccc2N)cc1)B1O[C@@H]2[C@@H]3C[C@H](C[C@]2(C)O1)C3(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4456886
Phase	Preclinical
Structure Type	MOL
InChI Key	CADXOGZMLIVVAM-HGHHWUKJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

650.6

MW (Da)

First in Class Prodrug

Molecular Formula	C38H47BN4O5
MW	650.63

IC50 12 meas. best 8.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proteasome CHEMBL612443	IC50	8.96	8.96	1.1	1
U-266 CHEMBL2366315	IC50	8.37	8.37	4.3	1
RPMI-8226 CHEMBL614882	IC50	8.18	8.18	6.7	1
KM3/BTZ CHEMBL4483251	IC50	8.05	8.05	9.0	1
Unchecked CHEMBL612545	IC50	8.0	8.0	10.1	1
HUVEC CHEMBL613979	IC50	7.89	7.89	12.9	1
GES1 CHEMBL4296415	IC50	7.57	7.57	26.9	1
HET-1A CHEMBL4296426	IC50	6.96	6.96	111.0	1
L02 CHEMBL4296457	IC50	6.89	6.89	129.0	1
Histone deacetylase 1 CHEMBL325	IC50	6.59	6.59	255.0	1
Class 1 histone deacetylase CHEMBL4523988	IC50	5.58	5.58	2630.0	1
Histone deacetylase (HDAC1 and HDAC2) CHEMBL2111429	IC50	5.32	5.32	4760.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proteasome	IC50	=	1.1	nM	8.96	Inhibition of human proteasome pre-incubated for 30 mins before Suc-LLVY-AMC sub...	32267687
U-266	IC50	=	4.31	nM	8.37	Antiproliferative activity against human U266 cells incubated for 48 hrs by MTT ...	32267687
RPMI-8226	IC50	=	6.66	nM	8.18	Antiproliferative activity against human RPMI8226 cells incubated for 48 hrs by ...	32267687
KM3/BTZ	IC50	=	8.98	nM	8.05	Antiproliferative activity against bortezomib resistant human KM3/BTZ cells incu...	32267687
Unchecked	IC50	=	10.1	nM	8.0	Antiproliferative activity against human KM3 cells incubated for 48 hrs by MTT a...	32267687
HUVEC	IC50	=	12.9	nM	7.89	Antiproliferative activity against HUVEC cells incubated for 48 hrs by MTT assay	32267687
GES1	IC50	=	26.9	nM	7.57	Antiproliferative activity against human GES-1 cells incubated for 48 hrs by MTT...	32267687
HET-1A	IC50	=	111.0	nM	6.96	Antiproliferative activity against human HET-1A cells incubated for 48 hrs by MT...	32267687
L02	IC50	=	129.0	nM	6.89	Antiproliferative activity against human HL7702 cells incubated for 48 hrs by MT...	32267687
Histone deacetylase 1	IC50	=	255.0	nM	6.59	Inhibition of HDAC1 (unknown origin) pre-incubated for 5 mins before fluorogenic...	32267687
Class 1 histone deacetylase	IC50	=	2630.0	nM	5.58	Inhibition of class 1 HDAC n human HeLa cell nuclear extracts pre-incubated for ...	32267687
Histone deacetylase (HDAC1 and HDAC2)	IC50	=	4760.0	nM	5.32	Inhibition of HDAC1/2 in human HeLa cell nuclear extracts pre-incubated for 5 mi...	32267687

PubMed	DOI	Target Context	# Activities
32267687	10.1021/acs.jmedchem.9b02161	KM3/BTZ	13
32267687	10.1021/acs.jmedchem.9b02161	RPMI-8226	6
32267687	10.1021/acs.jmedchem.9b02161	Unchecked	4
32267687	10.1021/acs.jmedchem.9b02161	Proteasome	3
32267687	10.1021/acs.jmedchem.9b02161	Histone deacetylase 1	3
32267687	10.1021/acs.jmedchem.9b02161	Class 1 histone deacetylase	2
32267687	10.1021/acs.jmedchem.9b02161	Histone deacetylase 3	1
32267687	10.1021/acs.jmedchem.9b02161	Histone deacetylase 4	1
32267687	10.1021/acs.jmedchem.9b02161	Histone deacetylase 6	1
32267687	10.1021/acs.jmedchem.9b02161	Histone deacetylase 8	1
32267687	10.1021/acs.jmedchem.9b02161	Histone deacetylase 2	1
32267687	10.1021/acs.jmedchem.9b02161	U-266	1
32267687	10.1021/acs.jmedchem.9b02161	HUVEC	1
32267687	10.1021/acs.jmedchem.9b02161	GES1	1
32267687	10.1021/acs.jmedchem.9b02161	L02	1
32267687	10.1021/acs.jmedchem.9b02161	HET-1A	1
32267687	10.1021/acs.jmedchem.9b02161	Histone deacetylase (HDAC1 and HDAC2)	1

Data from ChEMBL 36 via Core Engine