Compound Detail

CHEMBL5172194

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O=C(CNCCC1CCN(Cc2ccccc2)CC1)Nn1c2ccccc2c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5172194
Phase	Preclinical
Structure Type	MOL
InChI Key	PPRNCCNQDXANAH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

440.6

MW (Da)

4.76

ALogP

HBA

HBD

49.3

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 2 meas. best 6.43

IC50 2 meas. best 6.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ebolavirus CHEMBL4434621	EC50	6.43	6.43	370.0	1
Ebolavirus CHEMBL4434621	IC50	6.43	6.43	370.0	1
Unchecked CHEMBL612545	IC50	6.43	6.43	370.0	1
Zaire ebolavirus CHEMBL4513181	EC50	5.82	5.82	1500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ebolavirus	EC50	=	370.0	nM	6.43	Antiviral activity against pseudotyped Ebola virus infected in HeLa cells preinc...	37021830
Ebolavirus	IC50	=	370.0	nM	6.43	Antiviral activity against HIV based pseudotyped virus expressing Ebola-GP infec...	34175537
Unchecked	IC50	=	370.0	nM	6.43	Antiviral activity against pseudotyped Ebola virus assessed as inhibition of vir...	35872393
Zaire ebolavirus	EC50	=	1500.0	nM	5.82	Antiviral activity against wild type Zaire EBOV Mayinga infected in Vero E6 cell...	37021830

PubMed	DOI	Target Context	# Activities
37021830	10.1021/acs.jmedchem.2c01785	ADMET	2
34175537	10.1016/j.ejmech.2021.113654	Ebolavirus	1
35872393	10.1016/j.ejmech.2022.114608	Unchecked	1
37021830	10.1021/acs.jmedchem.2c01785	Ebolavirus	1
37021830	10.1021/acs.jmedchem.2c01785	HeLa	1
37021830	10.1021/acs.jmedchem.2c01785	Zaire ebolavirus	1
37021830	10.1021/acs.jmedchem.2c01785	Vero C1008	1

Data from ChEMBL 36 via Core Engine