Compound Detail

CHEMBL486706

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c1ccc(CCNc2ccnc3cc4ccccc4cc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL486706
Phase	Preclinical
Structure Type	MOL
InChI Key	MRCKFNLDQYXIPD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

298.4

MW (Da)

5.04

ALogP

HBA

HBD

24.9

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 5.78

IC50 2 meas. best 5.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.82	5.82	1498.0	1
Unchecked CHEMBL612545	EC50	5.78	5.2133	1678.0	3
SK-BR-3 CHEMBL613834	IC50	5.1	5.1	8000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	1498.0	nM	5.82	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium...	-
Unchecked	EC50	=	1678.0	nM	5.78	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Unchecked	EC50	=	7983.0	nM	5.1	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
SK-BR-3	IC50	=	8000.0	nM	5.1	Cytotoxicity against human SKBr3 cells after 72 hrs by MTT assay	18500794
Unchecked	EC50	=	17349.0	nM	4.76	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-

PubMed	DOI	Target Context	# Activities
20485428	10.1038/nature09099	Plasmodium falciparum	9
18500794	10.1021/jm7013875	SK-BR-3	1
20485428	10.1038/nature09099	Toxoplasma gondii	1
20485428	10.1038/nature09099	Trypanosoma brucei	1
20485428	10.1038/nature09099	HEK293	1
20485428	10.1038/nature09099	Raji	1
20485428	10.1038/nature09099	Leishmania major	1
20485428	10.1038/nature09099	BJ	1
20485428	10.1038/nature09099	HepG2	1

Data from ChEMBL 36 via Core Engine