Compound Detail

CHEMBL1688242

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CO[C@@H]1Cc2cc(C(F)(F)F)ccc2[C@H]1N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1688242
Phase	Preclinical
Structure Type	MOL
InChI Key	NLPKHHZDESNXNS-GJECAEJISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

545.6

MW (Da)

4.43

ALogP

HBA

HBD

61.8

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C-C chemokine receptor type 5 CHEMBL274	IC50	8.46	8.4	3.5	2
Human immunodeficiency virus 1 CHEMBL378	IC50	7.96	7.94	11.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C-C chemokine receptor type 5	IC50	=	3.5	nM	8.46	Antagonist activity at CCR5 in IL-10 stimulated human PBMC cells assessed as MIP...	24900235
C-C chemokine receptor type 5	IC50	=	4.6	nM	8.34	Displacement of [125I]MIP-1beta from CCR5 in IL-10-stimulated human monocytes	24900235
Human immunodeficiency virus 1	IC50	=	11.0	nM	7.96	Antiviral activity against HIV-1 BaL infected in PHA-stimulated human PBMC cells...	24900235
Human immunodeficiency virus 1	IC50	=	12.0	nM	7.92	Antiviral activity against HIV-1 ADA infected in PHA-stimulated human PBMC cells...	24900235

PubMed	DOI	Target Context	# Activities
24900235	10.1021/ml1001536	C-C chemokine receptor type 5	2
24900235	10.1021/ml1001536	Human immunodeficiency virus 1	2

Data from ChEMBL 36 via Core Engine