Compound Detail

CHEMBL4542734

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(Br)cc2)cc1)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4542734
Phase	Preclinical
Structure Type	MOL
InChI Key	IKVGYSSTVXNKDM-VGOFMYFVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

547.4

MW (Da)

4.43

ALogP

HBA

HBD

123.3

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 7.99

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	7.99	7.99	10.3	1
Histone deacetylase CHEMBL2093865	IC50	7.72	7.72	19.0	1
Histone deacetylase 8 CHEMBL3192	IC50	6.37	6.37	423.1	1
Histone deacetylase 11 CHEMBL3310	IC50	5.8	5.8	1577.0	1
HEL CHEMBL613888	IC50	5.52	5.52	3050.0	1
PC-3 CHEMBL390	IC50	5.51	5.51	3080.0	1
Histone deacetylase 6 CHEMBL1865	IC50	5.49	5.49	3253.0	1
HT-29 CHEMBL384	IC50	5.45	5.45	3560.0	1
U-937 CHEMBL612794	IC50	5.41	5.41	3890.0	1
HeLa CHEMBL399	IC50	5.33	5.33	4660.0	1
K562 CHEMBL385	IC50	5.17	5.17	6800.0	1
Unchecked CHEMBL612545	IC50	4.87	4.87	13410.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	10.31	nM	7.99	Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate pr...	30879863
Histone deacetylase	IC50	=	19.0	nM	7.72	Inhibition of HDAC in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substr...	30879863
Histone deacetylase 8	IC50	=	423.1	nM	6.37	Inhibition of HDAC8 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate pr...	30879863
Histone deacetylase 11	IC50	=	1577.0	nM	5.8	Inhibition of HDAC11 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate p...	30879863
HEL	IC50	=	3050.0	nM	5.52	Antiproliferative activity against human HEL cells after 48 hrs by MTT assay	30879863
PC-3	IC50	=	3080.0	nM	5.51	Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay	30879863
Histone deacetylase 6	IC50	=	3253.0	nM	5.49	Inhibition of HDAC6 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate pr...	30879863
HT-29	IC50	=	3560.0	nM	5.45	Antiproliferative activity against human HT-29 cells after 48 hrs by MTT assay	30879863
U-937	IC50	=	3890.0	nM	5.41	Antiproliferative activity against human U937 cells after 48 hrs by MTT assay	30879863
HeLa	IC50	=	4660.0	nM	5.33	Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay	30879863
K562	IC50	=	6800.0	nM	5.17	Antiproliferative activity against human K562 cells after 48 hrs by MTT assay	30879863
Unchecked	IC50	=	13410.0	nM	4.87	Antiproliferative activity against human SK-N-BE(2) cells after 48 hrs by MTT as...	30879863

PubMed	DOI	Target Context	# Activities
30879863	10.1016/j.bmc.2019.03.008	HeLa	1
30879863	10.1016/j.bmc.2019.03.008	Histone deacetylase	1
30879863	10.1016/j.bmc.2019.03.008	Unchecked	1
30879863	10.1016/j.bmc.2019.03.008	PC-3	1
30879863	10.1016/j.bmc.2019.03.008	HT-29	1
30879863	10.1016/j.bmc.2019.03.008	K562	1
30879863	10.1016/j.bmc.2019.03.008	HEL	1
30879863	10.1016/j.bmc.2019.03.008	U-937	1
30879863	10.1016/j.bmc.2019.03.008	Histone deacetylase 1	1
30879863	10.1016/j.bmc.2019.03.008	Histone deacetylase 6	1
30879863	10.1016/j.bmc.2019.03.008	Histone deacetylase 8	1
30879863	10.1016/j.bmc.2019.03.008	Histone deacetylase 11	1

Data from ChEMBL 36 via Core Engine