Compound Detail

CHEMBL4283801

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Cc1n[nH]c2c1C(c1ccc(N(C)C)cc1)C(C(=O)N/N=C1/C(=O)Nc3ccccc31)=C(N)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4283801
Phase	Preclinical
Structure Type	MOL
InChI Key	OGUSUNVTXNQVHH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

456.5

MW (Da)

1.98

ALogP

HBA

HBD

140.5

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	4.28	4.28	52890.0	1
HepG2 CHEMBL395	IC50	4.24	4.24	57850.0	1
MCF7 CHEMBL387	IC50	4.23	4.23	59090.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	52890.0	nM	4.28	Cytotoxicity against human HeLa cells assessed as decrease in cell viability aft...	29702448
HepG2	IC50	=	57850.0	nM	4.24	Cytotoxicity against human HepG2 cells assessed as decrease in cell viability af...	29702448
MCF7	IC50	=	59090.0	nM	4.23	Cytotoxicity against human MCF7 cells assessed as decrease in cell viability aft...	29702448

PubMed	DOI	Target Context	# Activities
29702448	10.1016/j.ejmech.2018.04.025	Bacillus cereus	1
29702448	10.1016/j.ejmech.2018.04.025	Staphylococcus aureus	1
29702448	10.1016/j.ejmech.2018.04.025	Aspergillus flavus	1
29702448	10.1016/j.ejmech.2018.04.025	Aspergillus fumigatus	1
29702448	10.1016/j.ejmech.2018.04.025	Candida albicans	1
29702448	10.1016/j.ejmech.2018.04.025	Pseudomonas aeruginosa	1
29702448	10.1016/j.ejmech.2018.04.025	Escherichia coli	1
29702448	10.1016/j.ejmech.2018.04.025	Unchecked	1
29702448	10.1016/j.ejmech.2018.04.025	HepG2	1
29702448	10.1016/j.ejmech.2018.04.025	MCF7	1
29702448	10.1016/j.ejmech.2018.04.025	HeLa	1

Data from ChEMBL 36 via Core Engine