Compound Detail

CHEMBL5632969

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COc1cc(-c2n[nH]c3ncc(-c4ccc(N)nc4)cc23)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5632969
Phase	Preclinical
Structure Type	MOL
InChI Key	BYODDABQBNBRRN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

377.4

MW (Da)

3.29

ALogP

HBA

HBD

108.2

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 8 meas. best 9.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	9.53	9.53	0.3	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.63	7.63	23.6	1
MV4-11 CHEMBL613835	IC50	7.52	7.52	30.0	2
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	7.42	7.42	38.3	1
HCT-116 CHEMBL394	IC50	7.39	7.39	40.9	1
THP-1 CHEMBL614245	IC50	7.04	7.04	92.1	1
Unchecked CHEMBL612545	IC50	5.67	5.67	2160.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	0.298	nM	9.53	Antiproliferative activity against human K562 cells assessed as inhibition of ce...	37544183
Receptor-type tyrosine-protein kinase FLT3	IC50	=	23.6	nM	7.63	Inhibition of human FLT3 using MBP as substrate in presence of ATP by microplate...	37544183
MV4-11	IC50	=	30.03	nM	7.52	Antiproliferative activity against human MV4-11 cells assessed as inhibition of ...	37544183
MV4-11	IC50	=	30.03	nM	7.52	Antiproliferative activity against human MV4-11 cells transfected with FLT3-ITD ...	37544183
Tyrosine-protein kinase ABL1	IC50	=	38.3	nM	7.42	Inhibition of human ABL1 in presence of ATP by microplate reader analysis	37544183
HCT-116	IC50	=	40.91	nM	7.39	Antiproliferative activity against human HCT-116 cells assessed as inhibition of...	37544183
THP-1	IC50	=	92.07	nM	7.04	Antiproliferative activity against human THP-1 cells transfected with wild type ...	37544183
Unchecked	IC50	=	2160.0	nM	5.67	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	MV4-11	2
37544183	10.1016/j.ejmech.2023.115687	Unchecked	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