Compound Detail

CHEMBL2407717

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Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccccc3)CS2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2407717
Phase	Preclinical
Structure Type	MOL
InChI Key	SMTXKVURUPJKNQ-OAQYLSRUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

402.5

MW (Da)

4.45

ALogP

HBA

HBD

79.5

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 13 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 3/NCoR1 CHEMBL3038484	IC50	7.92	7.92	12.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	7.1	7.1	80.0	1
Histone deacetylase 2 CHEMBL1937	IC50	7.07	7.07	85.0	1
Histone deacetylase 1 CHEMBL325	IC50	6.03	6.03	930.0	1
HCT-116 CHEMBL394	IC50	5.66	5.66	2170.0	1
Histone deacetylase 8 CHEMBL3192	IC50	5.39	5.39	4100.0	1
MCF7 CHEMBL387	IC50	5.26	5.26	5430.0	1
A549 CHEMBL392	IC50	5.24	5.24	5780.0	1
DU-145 CHEMBL613508	IC50	5.19	5.19	6400.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.8	4.8	16000.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.8	4.7	16000.0	2
Cytochrome P450 2C19 CHEMBL3622	IC50	4.5	4.5	32000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 3/NCoR1	IC50	=	12.0	nM	7.92	Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate in...	23829483
Cytochrome P450 2D6	IC50	=	80.0	nM	7.1	Inhibition of CYP2D6 (unknown origin)	23829483
Histone deacetylase 2	IC50	=	85.0	nM	7.07	Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL...	23829483
Histone deacetylase 1	IC50	=	930.0	nM	6.03	Inhibition of recombinant C-terminal FLAG-tagged HDAC1 (unknown origin) expresse...	23829483
HCT-116	IC50	=	2170.0	nM	5.66	Cytotoxicity against human HCT116 cells assessed as growth inhibition by measuri...	23829483
Histone deacetylase 8	IC50	=	4100.0	nM	5.39	Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli B...	23829483
MCF7	IC50	=	5430.0	nM	5.26	Cytotoxicity against human MCF7 cells assessed as growth inhibition by measuring...	23829483
A549	IC50	=	5780.0	nM	5.24	Cytotoxicity against human A549 cells assessed as growth inhibition by measuring...	23829483
DU-145	IC50	=	6400.0	nM	5.19	Cytotoxicity against human DU145 cells assessed as growth inhibition by measurin...	23829483
Cytochrome P450 3A4	IC50	=	16000.0	nM	4.8	Inhibition of CYP3A4 (unknown origin) using vivid green as substrate	23829483
Cytochrome P450 2C9	IC50	=	16000.0	nM	4.8	Inhibition of CYP2C9 (unknown origin)	23829483
Cytochrome P450 3A4	IC50	=	25000.0	nM	4.6	Inhibition of CYP3A4 (unknown origin) using vivid red as substrate	23829483
Cytochrome P450 2C19	IC50	=	32000.0	nM	4.5	Inhibition of CYP2C19 (unknown origin)	23829483

PubMed	DOI	Target Context	# Activities
23829483	10.1021/jm400634n	Jurkat	9
23829483	10.1021/jm400634n	No relevant target	3
23829483	10.1021/jm400634n	HeLa	2
23829483	10.1021/jm400634n	Histone deacetylase	2
23829483	10.1021/jm400634n	Cytochrome P450 3A4	2
23829483	10.1021/jm400634n	Histone deacetylase 3/NCoR1	2
23829483	10.1021/jm400634n	Histone deacetylase 2	1
23829483	10.1021/jm400634n	Histone deacetylase 6	1
23829483	10.1021/jm400634n	Histone deacetylase 8	1
23829483	10.1021/jm400634n	Histone deacetylase 1	1
23829483	10.1021/jm400634n	ADMET	1
23829483	10.1021/jm400634n	Cytochrome P450 2C19	1
23829483	10.1021/jm400634n	Cytochrome P450 2C9	1
23829483	10.1021/jm400634n	Cytochrome P450 2D6	1
23829483	10.1021/jm400634n	A549	1
23829483	10.1021/jm400634n	DU-145	1
23829483	10.1021/jm400634n	HCT-116	1
23829483	10.1021/jm400634n	MCF7	1

Data from ChEMBL 36 via Core Engine