Compound Detail

CHEMBL5633114

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc(-c2n[nH]c3ncc(-c4ccc(C)c(NCC(C)O)c4)cc23)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5633114
Phase	Preclinical
Structure Type	MOL
InChI Key	OBTWEGUTQUOTNF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

448.5

MW (Da)

4.42

ALogP

HBA

HBD

101.5

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 8.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	8.54	8.54	2.9	1
MV4-11 CHEMBL613835	IC50	7.83	7.83	14.8	2
HCT-116 CHEMBL394	IC50	7.05	7.05	90.0	1
THP-1 CHEMBL614245	IC50	6.53	6.53	293.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	2.876	nM	8.54	Antiproliferative activity against human K562 cells assessed as inhibition of ce...	37544183
MV4-11	IC50	=	14.76	nM	7.83	Antiproliferative activity against human MV4-11 cells assessed as inhibition of ...	37544183
MV4-11	IC50	=	14.76	nM	7.83	Antiproliferative activity against human MV4-11 cells transfected with FLT3-ITD ...	37544183
HCT-116	IC50	=	89.95	nM	7.05	Antiproliferative activity against human HCT-116 cells assessed as inhibition of...	37544183
THP-1	IC50	=	293.87	nM	6.53	Antiproliferative activity against human THP-1 cells transfected with wild type ...	37544183

PubMed	DOI	Target Context	# Activities
37544183	10.1016/j.ejmech.2023.115687	MV4-11	2
37544183	10.1016/j.ejmech.2023.115687	K562	1
37544183	10.1016/j.ejmech.2023.115687	HCT-116	1
37544183	10.1016/j.ejmech.2023.115687	THP-1	1
37544183	10.1016/j.ejmech.2023.115687	Unchecked	1

Data from ChEMBL 36 via Core Engine