Compound Detail

CHEMBL5438166

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CN(C)CCCOc1cc(Cl)cc(N2CCN(c3cnnc4c(Cl)cccc34)CC2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5438166
Phase	Preclinical
Structure Type	MOL
InChI Key	CPYKTPXZUXTYEN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

460.4

MW (Da)

4.59

ALogP

HBA

HBD

44.7

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-1080 CHEMBL614580	IC50	5.57	5.57	2718.0	1
GCT CHEMBL1075448	IC50	5.43	5.43	3719.0	1
RD CHEMBL614144	IC50	5.43	5.43	3687.0	1
MCF7 CHEMBL387	IC50	5.34	5.34	4562.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-1080	IC50	=	2718.0	nM	5.57	Antiproliferative activity against human HT-1080 cells assessed as inhibition of...	36001933
RD	IC50	=	3687.0	nM	5.43	Antiproliferative activity against human RD cells assessed as inhibition of cell...	36001933
GCT	IC50	=	3719.0	nM	5.43	Antiproliferative activity against human GCT cells assessed as inhibition of cel...	36001933
MCF7	IC50	=	4562.0	nM	5.34	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	36001933

PubMed	DOI	Target Context	# Activities
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