Compound Detail

CHEMBL5419419

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COc1cc(OC)cc(N2CCN(c3cnnc4c(Cl)cccc34)CC2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5419419
Phase	Preclinical
Structure Type	MOL
InChI Key	KSTMVOBUYWVBJA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

384.9

MW (Da)

3.63

ALogP

HBA

HBD

50.7

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
GCT CHEMBL1075448	IC50	7.48	7.48	33.0	1
RD CHEMBL614144	IC50	7.48	7.48	33.0	1
HT-1080 CHEMBL614580	IC50	7.43	7.43	37.0	1
MCF7 CHEMBL387	IC50	4.81	4.81	15510.0	1

Parameter	Value	Units	Species
CL	657.4	mL.min-1.g-1	Mus musculus
T1/2	0.035	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RD	IC50	=	33.0	nM	7.48	Antiproliferative activity against human RD cells assessed as inhibition of cell...	36001933
GCT	IC50	=	33.0	nM	7.48	Antiproliferative activity against human GCT cells assessed as inhibition of cel...	36001933
HT-1080	IC50	=	37.0	nM	7.43	Antiproliferative activity against human HT-1080 cells assessed as inhibition of...	36001933
MCF7	IC50	=	15510.0	nM	4.81	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	36001933

PubMed	DOI	Target Context	# Activities
36001933	10.1016/j.ejmech.2022.114638	ADMET	3
36001933	10.1016/j.ejmech.2022.114638	HT-1080	1
36001933	10.1016/j.ejmech.2022.114638	RD	1
36001933	10.1016/j.ejmech.2022.114638	GCT	1
36001933	10.1016/j.ejmech.2022.114638	MCF7	1
36001933	10.1016/j.ejmech.2022.114638	Unchecked	1

Data from ChEMBL 36 via Core Engine