Compound Detail

CHEMBL4846661

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Nc1nc2cc(-c3nn(CC(=O)NO)c4ncnc(N)c34)ccc2o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4846661
Phase	Preclinical
Structure Type	MOL
InChI Key	VNKWXJQCAJIKSG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

340.3

MW (Da)

0.30

ALogP

HBA

HBD

171.0

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	5.2	5.2	6310.0	1
HCT-116 CHEMBL394	IC50	4.94	4.94	11420.0	1
CNE-2 CHEMBL4296409	IC50	4.91	4.91	12210.0	1
A549 CHEMBL392	IC50	4.56	4.56	27700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	6310.0	nM	5.2	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	34509167
HCT-116	IC50	=	11420.0	nM	4.94	Antiproliferative activity against human HCT-116 cells assessed as inhibition of...	34509167
CNE-2	IC50	=	12210.0	nM	4.91	Antiproliferative activity against human CNE-2 cells assessed as inhibition of c...	34509167
A549	IC50	=	27700.0	nM	4.56	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	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

Data from ChEMBL 36 via Core Engine