Compound Detail

CHEMBL5418202

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COC(=O)CCOc1cc(Cl)cc(N2CCN(c3cnnc4c(Cl)cccc34)CC2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5418202
Phase	Preclinical
Structure Type	MOL
InChI Key	ZJQSPRZEZMEPMI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

461.4

MW (Da)

4.21

ALogP

HBA

HBD

67.8

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 6.01

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-1080 CHEMBL614580	IC50	6.01	6.01	979.0	1
GCT CHEMBL1075448	IC50	6.0	6.0	1001.0	1
RD CHEMBL614144	IC50	5.95	5.95	1119.0	1

Parameter	Value	Units	Species
CL	39.0	mL.min-1.g-1	Mus musculus
T1/2	0.5917	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-1080	IC50	=	979.0	nM	6.01	Antiproliferative activity against human HT-1080 cells assessed as inhibition of...	36001933
GCT	IC50	=	1001.0	nM	6.0	Antiproliferative activity against human GCT cells assessed as inhibition of cel...	36001933
RD	IC50	=	1119.0	nM	5.95	Antiproliferative activity against human RD cells assessed as inhibition of cell...	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
36001933	10.1016/j.ejmech.2022.114638	No relevant target	1

Data from ChEMBL 36 via Core Engine