Compound Detail

CHEMBL5620123

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Cc1cccc(Nc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)ncc2C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5620123
Phase	Preclinical
Structure Type	MOL
InChI Key	WJICHNBZWABMPJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

476.6

MW (Da)

5.37

ALogP

HBA

HBD

128.3

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 6 meas. best 9.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	9.22	9.22	0.6	1
Histone deacetylase 1 CHEMBL325	IC50	8.66	8.66	2.2	1
A549 CHEMBL392	IC50	6.43	6.43	370.0	1
HepG2 CHEMBL395	IC50	6.43	6.43	370.0	1
Jurkat CHEMBL397	IC50	6.43	6.43	370.0	1
MDA-MB-231 CHEMBL400	IC50	6.43	6.43	370.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	IC50	=	0.6	nM	9.22	Inhibition of JAK2 (unknown origin)	37875056
Histone deacetylase 1	IC50	=	2.2	nM	8.66	Inhibition of HDAC1 (unknown origin)	37875056
A549	IC50	=	370.0	nM	6.43	Antiproliferative activity against human A549 cells	37875056
HepG2	IC50	=	370.0	nM	6.43	Antiproliferative activity against human HepG2 cells	37875056
MDA-MB-231	IC50	=	370.0	nM	6.43	Antiproliferative activity against human MDA-MB-231 cells	37875056
Jurkat	IC50	=	370.0	nM	6.43	Antiproliferative activity against human Jurkat cells	37875056

PubMed	DOI	Target Context	# Activities
37875056	10.1016/j.ejmech.2023.115879	A549	1
37875056	10.1016/j.ejmech.2023.115879	HepG2	1
37875056	10.1016/j.ejmech.2023.115879	MDA-MB-231	1
37875056	10.1016/j.ejmech.2023.115879	Jurkat	1
37875056	10.1016/j.ejmech.2023.115879	Histone deacetylase 1	1
37875056	10.1016/j.ejmech.2023.115879	Tyrosine-protein kinase JAK2	1

Data from ChEMBL 36 via Core Engine