Compound Detail

CHEMBL1242211

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CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1242211
Phase	Preclinical
Structure Type	MOL
InChI Key	SHGBVICHXYKTGY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

479.7

MW (Da)

4.68

ALogP

HBA

HBD

56.2

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 9.52

IC50 1 meas. best 9.21

Ki 1 meas. best 9.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	9.52	9.52	0.3	1
C-X-C chemokine receptor type 4 CHEMBL2107	IC50	9.21	9.21	0.6	1
C-X-C chemokine receptor type 4 CHEMBL2107	Ki	9.21	9.21	0.6	1

Parameter	Value	Units	Species
F	25.6	%	Rattus norvegicus
T1/2	99.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	EC50	=	0.3	nM	9.52	Antiviral activity against HIV1 infected in human PBMC measured at 7 to 10 days ...	29500940
C-X-C chemokine receptor type 4	IC50	=	0.61	nM	9.21	Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in CHO ce...	29500940
C-X-C chemokine receptor type 4	Ki	=	0.61	nM	9.21	Binding affinity to CXCR4 (unknown origin) assessed as inhibition constant	28165741

PubMed	DOI	Target Context	# Activities
19949058	10.1128/aac.01293-09	Rattus norvegicus	2
29500940	10.1016/j.ejmech.2018.02.043	Human immunodeficiency virus 1	1
29500940	10.1016/j.ejmech.2018.02.043	C-X-C chemokine receptor type 4	1
28165741	10.1021/acs.jmedchem.6b01309	C-X-C chemokine receptor type 4	1

Data from ChEMBL 36 via Core Engine