Compound Detail

CHEMBL4858719

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Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2CCCCCC(=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4858719
Phase	Preclinical
Structure Type	MOL
InChI Key	TZMKHTZJMSOJME-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.4

MW (Da)

2.02

ALogP

HBA

HBD

147.6

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 4.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	4.89	4.89	12920.0	1
HCT-116 CHEMBL394	IC50	4.2	4.2	63700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	12920.0	nM	4.89	Antiproliferative activity against human HepG2 cells assessed as inhibition of c...	34509167
HCT-116	IC50	=	63700.0	nM	4.2	Antiproliferative activity against human HCT-116 cells assessed as inhibition of...	34509167

PubMed	DOI	Target Context	# Activities
34509167	10.1016/j.ejmech.2021.113824	HepG2	1
34509167	10.1016/j.ejmech.2021.113824	MDA-MB-231	1
34509167	10.1016/j.ejmech.2021.113824	HCT-116	1
34509167	10.1016/j.ejmech.2021.113824	MCF7	1
34509167	10.1016/j.ejmech.2021.113824	HeLa	1
34509167	10.1016/j.ejmech.2021.113824	CNE-2	1
34509167	10.1016/j.ejmech.2021.113824	A549	1
34509167	10.1016/j.ejmech.2021.113824	Huh-7	1
34509167	10.1016/j.ejmech.2021.113824	SNU-423	1
34509167	10.1016/j.ejmech.2021.113824	SK-HEP1	1
34509167	10.1016/j.ejmech.2021.113824	Bel-7402	1
34509167	10.1016/j.ejmech.2021.113824	Hep 3B2	1
34509167	10.1016/j.ejmech.2021.113824	PLC-PRF-5	1

Data from ChEMBL 36 via Core Engine