Compound Detail

CHEMBL5409269

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COc1ccc(-n2nc(N)c(C(=O)NCc3ccc(C(=O)NO)cc3)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5409269
Phase	Preclinical
Structure Type	MOL
InChI Key	RAMGUXIHYDQDFX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

382.4

MW (Da)

0.91

ALogP

HBA

HBD

144.4

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 8.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	8.57	8.57	2.7	1
HCT-116 CHEMBL394	IC50	7.0	7.0	100.0	1
MC-38 CHEMBL612821	IC50	6.52	6.52	300.0	1

Parameter	Value	Units	Species
AUC	2059.0	ng.hr.mL-1	Mus musculus
Cmax	9155.81	nM	Mus musculus
T1/2	4.22	hr	Mus musculus
Tmax	0.083	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	2.7	nM	8.57	Inhibition of HDAC1 (unknown origin)	36934335
HCT-116	IC50	=	100.0	nM	7.0	Antiproliferative activity against human HCT-116 cells assessed as reduction of ...	36934335
MC-38	IC50	=	300.0	nM	6.52	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