Compound Detail

CHEMBL5631922

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COc1cc(-c2n[nH]c3ncc(-c4cccc5[nH]ncc45)cc23)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5631922
Phase	Preclinical
Structure Type	MOL
InChI Key	ATSVDPHUMGCRAH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

401.4

MW (Da)

4.19

ALogP

HBA

HBD

97.9

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 8 meas. best 8.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	8.25	8.25	5.6	1
MV4-11 CHEMBL613835	IC50	7.94	7.94	11.4	2
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.92	7.92	12.0	1
K562 CHEMBL385	IC50	7.42	7.42	37.9	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	6.91	6.91	122.1	1
THP-1 CHEMBL614245	IC50	6.72	6.72	192.5	1
Unchecked CHEMBL612545	IC50	5.3	5.3	5000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	5.57	nM	8.25	Antiproliferative activity against human HCT-116 cells assessed as inhibition of...	37544183
MV4-11	IC50	=	11.43	nM	7.94	Antiproliferative activity against human MV4-11 cells assessed as inhibition of ...	37544183
MV4-11	IC50	=	11.43	nM	7.94	Antiproliferative activity against human MV4-11 cells transfected with FLT3-ITD ...	37544183
Receptor-type tyrosine-protein kinase FLT3	IC50	=	12.0	nM	7.92	Inhibition of human FLT3 using MBP as substrate in presence of ATP by microplate...	37544183
K562	IC50	=	37.91	nM	7.42	Antiproliferative activity against human K562 cells assessed as inhibition of ce...	37544183
Tyrosine-protein kinase ABL1	IC50	=	122.1	nM	6.91	Inhibition of human ABL1 in presence of ATP by microplate reader analysis	37544183
THP-1	IC50	=	192.53	nM	6.72	Antiproliferative activity against human THP-1 cells transfected with wild type ...	37544183
Unchecked	IC50	=	5000.0	nM	5.3	Inhibition of tubulin polymerization in pig brain incubated for 60 mins by micro...	37544183

PubMed	DOI	Target Context	# Activities
37544183	10.1016/j.ejmech.2023.115687	Unchecked	3
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	Tyrosine-protein kinase ABL1	1
37544183	10.1016/j.ejmech.2023.115687	Receptor-type tyrosine-protein kinase FLT3	1

Data from ChEMBL 36 via Core Engine