Compound Detail

CHEMBL2170443

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C[C@H]1CCCCN1CCCNCc1ccc(CNCCCN2CCCC[C@@H]2C)cc1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2170443
Phase	Preclinical
Structure Type	MOL
InChI Key	WRVNJYDAFWFMGM-UKOKCHKQSA-N
Parent Compound	CHEMBL2219950
Active Moiety	CHEMBL2219950

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.7

MW (Da)

4.39

ALogP

HBA

HBD

30.5

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 6.86

IC50 1 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus 1 CHEMBL378	EC50	6.86	6.86	137.0	1
C-X-C chemokine receptor type 4 CHEMBL2107	IC50	5.96	5.96	1100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus 1	EC50	=	137.0	nM	6.86	Antiviral activity against HIV1 infected in MT4 cells expressing CXCR4 assessed ...	22909088
C-X-C chemokine receptor type 4	IC50	=	1100.0	nM	5.96	Antagonist activity at human recombinant CXCR4 expressed in CHO cells assessed a...	22909088

PubMed	DOI	Target Context	# Activities
22909088	10.1021/jm300862u	C-X-C chemokine receptor type 4	7
22909088	10.1021/jm300862u	Mus musculus	3
22909088	10.1021/jm300862u	Unchecked	2
22909088	10.1021/jm300862u	ADMET	2
22909088	10.1021/jm300862u	Voltage-gated inwardly rectifying potassium channel KCNH2	1
22909088	10.1021/jm300862u	MT4	1
22909088	10.1021/jm300862u	Human immunodeficiency virus 1	1

Data from ChEMBL 36 via Core Engine