Compound Detail

CHEMBL513564

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CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)s3)CC2)[C@@H](c2ccccc2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL513564
Phase	Preclinical
Structure Type	MOL
InChI Key	SGVAGNDDAYRYKV-PVTPYKNESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

517.7

MW (Da)

5.74

ALogP

HBA

HBD

56.7

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C-C chemokine receptor type 5 CHEMBL274	IC50	9.29	9.29	0.5	3
HeLa CHEMBL399	IC50	7.96	7.96	11.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C-C chemokine receptor type 5	IC50	=	0.51	nM	9.29	Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alp...	15177445
C-C chemokine receptor type 5	IC50	=	0.5105	nM	9.29	Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells	18538451
C-C chemokine receptor type 5	IC50	=	0.51	nM	9.29	Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells	18538451
HeLa	IC50	=	11.0	nM	7.96	Anti viral activity was determined in anti HIV-1 infectivity assay in HeLa Magi ...	15177445

PubMed	DOI	Target Context	# Activities
18538451	10.1016/j.ejmech.2008.01.040	C-C chemokine receptor type 5	2
15177445	10.1016/j.bmcl.2004.04.078	C-C chemokine receptor type 5	1
15177445	10.1016/j.bmcl.2004.04.078	HeLa	1

Data from ChEMBL 36 via Core Engine