Compound Detail

CHEMBL4563800

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4563800
Phase	Preclinical
Structure Type	MOL
InChI Key	JNKXTLUBOJJVDR-VGOFMYFVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

594.4

MW (Da)

4.27

ALogP

HBA

HBD

123.3

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 8.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	8.06	8.06	8.7	1
Histone deacetylase CHEMBL2093865	IC50	7.28	7.28	52.0	1
Histone deacetylase 8 CHEMBL3192	IC50	6.64	6.64	229.2	1
U-937 CHEMBL612794	IC50	5.58	5.58	2620.0	1
Histone deacetylase 6 CHEMBL1865	IC50	5.49	5.49	3255.0	1
Histone deacetylase 11 CHEMBL3310	IC50	5.49	5.49	3229.0	1
PC-3 CHEMBL390	IC50	5.49	5.49	3220.0	1
HT-29 CHEMBL384	IC50	5.47	5.47	3360.0	1
HEL CHEMBL613888	IC50	5.42	5.42	3810.0	1
Unchecked CHEMBL612545	IC50	5.3	5.3	4980.0	1
K562 CHEMBL385	IC50	5.21	5.21	6220.0	1
HeLa CHEMBL399	IC50	5.17	5.17	6830.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	8.71	nM	8.06	Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate pr...	30879863
Histone deacetylase	IC50	=	52.0	nM	7.28	Inhibition of HDAC in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substr...	30879863
Histone deacetylase 8	IC50	=	229.2	nM	6.64	Inhibition of HDAC8 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate pr...	30879863
U-937	IC50	=	2620.0	nM	5.58	Antiproliferative activity against human U937 cells after 48 hrs by MTT assay	30879863
PC-3	IC50	=	3220.0	nM	5.49	Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay	30879863
Histone deacetylase 6	IC50	=	3255.0	nM	5.49	Inhibition of HDAC6 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate pr...	30879863
Histone deacetylase 11	IC50	=	3229.0	nM	5.49	Inhibition of HDAC11 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate p...	30879863
HT-29	IC50	=	3360.0	nM	5.47	Antiproliferative activity against human HT-29 cells after 48 hrs by MTT assay	30879863
HEL	IC50	=	3810.0	nM	5.42	Antiproliferative activity against human HEL cells after 48 hrs by MTT assay	30879863
Unchecked	IC50	=	4980.0	nM	5.3	Antiproliferative activity against human SK-N-BE(2) cells after 48 hrs by MTT as...	30879863
K562	IC50	=	6220.0	nM	5.21	Antiproliferative activity against human K562 cells after 48 hrs by MTT assay	30879863
HeLa	IC50	=	6830.0	nM	5.17	Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay	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