Compound Detail

CHEMBL601901

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[N-]=[N+]=N[C@H]1C[C@H](n2cnc3c(Cl)nc(Cl)nc32)O[C@@H]1CO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL601901
Phase	Preclinical
Structure Type	MOL
InChI Key	KNNVSARERUNRAN-KVQBGUIXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

330.1

MW (Da)

2.09

ALogP

HBA

HBD

121.8

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.68

EC50 1 meas. best 5.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	5.68	5.68	2100.0	1
PBMC CHEMBL613107	IC50	5.38	5.38	4200.0	1
Human immunodeficiency virus 1 CHEMBL378	EC50	5.03	5.03	9300.0	1
Vero CHEMBL391	IC50	4.57	4.57	27100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	2100.0	nM	5.68	Cytotoxicity against human CEM cells after 5 days	19948402
PBMC	IC50	=	4200.0	nM	5.38	Cytotoxicity against human PBMC after 5 days	19948402
Human immunodeficiency virus 1	EC50	=	9300.0	nM	5.03	Antiviral activity against HIV1 LAI infected in human PBM cells after 5 days	19948402
Vero	IC50	=	27100.0	nM	4.57	Cytotoxicity against african green monkey Vero cells after 5 days	19948402

PubMed	DOI	Target Context	# Activities
19948402	10.1016/j.bmcl.2009.11.031	Human immunodeficiency virus 1	2
19948402	10.1016/j.bmcl.2009.11.031	PBMC	1
19948402	10.1016/j.bmcl.2009.11.031	CCRF-CEM	1
19948402	10.1016/j.bmcl.2009.11.031	Vero	1

Data from ChEMBL 36 via Core Engine