Compound Detail

CHEMBL1178786

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Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)C4CCOCC4)cc2)CCC3)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1178786
Phase	Preclinical
Structure Type	MOL
InChI Key	XNHZXMPLVSJQFK-UHFFFAOYSA-O

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

495.7

MW (Da)

6.78

ALogP

HBA

HBD

38.3

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.85

EC50 1 meas. best 8.92

Ki 1 meas. best 8.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C-C chemokine receptor type 5 CHEMBL274	Ki	8.96	8.96	1.1	1
Human immunodeficiency virus 1 CHEMBL378	EC50	8.92	8.92	1.2	1
C-C chemokine receptor type 5 CHEMBL274	IC50	8.85	8.85	1.4	1
C-C chemokine receptor type 2 CHEMBL4015	IC50	7.57	7.57	27.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C-C chemokine receptor type 5	Ki	=	1.1	nM	8.96	Antagonist at CCR5 (unknown origin) assessed as inhibitory constant	32339855
Human immunodeficiency virus 1	EC50	=	1.2	nM	8.92	Antiviral activity against M tropic HIV-1 Ba-L infected in human HeLa-MAGI-CCR5 ...	32339855
C-C chemokine receptor type 5	IC50	=	1.4	nM	8.85	Antagonist activity at CCR5 (unknown origin)	32339855
C-C chemokine receptor type 2	IC50	=	27.0	nM	7.57	Antagonist activity at CCR2 (unknown origin)	32339855

PubMed	DOI	Target Context	# Activities
32339855	10.1016/j.ejmech.2020.112311	C-C chemokine receptor type 5	2
32339855	10.1016/j.ejmech.2020.112311	Human immunodeficiency virus 1	2
32339855	10.1016/j.ejmech.2020.112311	C-C chemokine receptor type 2	1

Data from ChEMBL 36 via Core Engine