Compound Detail

CHEMBL5398443

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Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2nn(-c3cccc(Cl)c3)nc2N)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5398443
Phase	Preclinical
Structure Type	MOL
InChI Key	FGCXXGHHKHZDPG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

461.9

MW (Da)

3.27

ALogP

HBA

HBD

140.9

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 6.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	6.94	6.94	115.0	1
HCT-116 CHEMBL394	IC50	6.1	6.1	790.0	1
MC-38 CHEMBL612821	IC50	6.03	6.03	930.0	1

Parameter	Value	Units	Species
AUC	5887.0	ng.hr.mL-1	Mus musculus
Cmax	7328.27	nM	Mus musculus
T1/2	3.44	hr	Mus musculus
Tmax	0.42	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	115.0	nM	6.94	Inhibition of HDAC1 (unknown origin)	36934335
HCT-116	IC50	=	790.0	nM	6.1	Antiproliferative activity against human HCT-116 cells assessed as reduction of ...	36934335
MC-38	IC50	=	930.0	nM	6.03	Antiproliferative activity against mouse MC38 cells assessed as reduction of cel...	36934335

PubMed	DOI	Target Context	# Activities
36934335	10.1021/acs.jmedchem.2c01985	ADMET	5
36934335	10.1021/acs.jmedchem.2c01985	Histone deacetylase 1	1
36934335	10.1021/acs.jmedchem.2c01985	MC-38	1
36934335	10.1021/acs.jmedchem.2c01985	HCT-116	1

Data from ChEMBL 36 via Core Engine