Compound Detail

CHEMBL5631407

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COc1cc(-c2n[nH]c3ncc(-c4cccc(N)c4)cc23)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5631407
Phase	Preclinical
Structure Type	MOL
InChI Key	QHNQSGOQPWOVDK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

376.4

MW (Da)

3.90

ALogP

HBA

HBD

95.3

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 8 meas. best 10.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	10.72	10.72	0.0	1
HCT-116 CHEMBL394	IC50	8.81	8.81	1.5	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	8.18	8.18	6.6	1
MV4-11 CHEMBL613835	IC50	7.74	7.74	18.2	2
THP-1 CHEMBL614245	IC50	7.51	7.51	30.8	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	7.15	7.15	71.4	1
Unchecked CHEMBL612545	IC50	5.74	5.74	1820.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	0.019	nM	10.72	Antiproliferative activity against human K562 cells assessed as inhibition of ce...	37544183
HCT-116	IC50	=	1.547	nM	8.81	Antiproliferative activity against human HCT-116 cells assessed as inhibition of...	37544183
Receptor-type tyrosine-protein kinase FLT3	IC50	=	6.6	nM	8.18	Inhibition of human FLT3 using MBP as substrate in presence of ATP by microplate...	37544183
MV4-11	IC50	=	18.23	nM	7.74	Antiproliferative activity against human MV4-11 cells assessed as inhibition of ...	37544183
MV4-11	IC50	=	18.23	nM	7.74	Antiproliferative activity against human MV4-11 cells transfected with FLT3-ITD ...	37544183
THP-1	IC50	=	30.8	nM	7.51	Antiproliferative activity against human THP-1 cells transfected with wild type ...	37544183
Tyrosine-protein kinase ABL1	IC50	=	71.4	nM	7.15	Inhibition of human ABL1 in presence of ATP by microplate reader analysis	37544183
Unchecked	IC50	=	1820.0	nM	5.74	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