Compound Detail

CHEMBL207004

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CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2ccc(C)c(Cl)c2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL207004
Phase	Preclinical
Structure Type	MOL
InChI Key	ASSJTMUEFHUKMJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

553.1

MW (Da)

4.68

ALogP

HBA

HBD

87.0

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 8.96

IC50 5 meas. best 9.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C-C chemokine receptor type 5 CHEMBL274	IC50	9.38	8.9733	0.4	3
Human immunodeficiency virus 1 CHEMBL378	EC50	8.96	8.134	1.1	5
Human immunodeficiency virus 1 CHEMBL378	IC50	8.89	8.89	1.3	1
Unchecked CHEMBL612545	IC50	7.7	7.7	20.0	1

Parameter	Value	Units	Species
AUC	538.0	ng.hr.mL-1	Macaca fascicularis
F	9.5	%	Rattus norvegicus
F	28.5	%	Cercopithecidae
F	29.0	%	Macaca fascicularis
T1/2	6.0	hr	Macaca fascicularis

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C-C chemokine receptor type 5	IC50	=	0.42	nM	9.38	Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and M...	16640339
C-C chemokine receptor type 5	IC50	=	0.83	nM	9.08	Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expres...	36944281
Human immunodeficiency virus 1	EC50	=	1.1	nM	8.96	Effective concentration to inhibit the replication of HIV-1 R5 strain	15743172
Human immunodeficiency virus 1	EC50	=	1.1	nM	8.96	Antiviral activity against R5 HIV1 JR-FL replication in human PBMC	16640339
Human immunodeficiency virus 1	IC50	=	1.3	nM	8.89	Antiviral activity in long term culture of HIV1 KK infected PBMCs after 67 passa...	17116673
C-C chemokine receptor type 5	IC50	=	3.5	nM	8.46	Inhibition of [125I]RANTES binding to human CCR5 expressed in CHO cells	16640339
Human immunodeficiency virus 1	EC50	=	9.03	nM	8.04	Antiviral activity against HIV-1 Bal-R5 infected in human CEMx174 5.25M7 cells a...	36944281
Human immunodeficiency virus 1	EC50	=	12.1	nM	7.92	Antiviral activity against HIV-1 clinical isolate R5-91US-4 infected in human CE...	36944281
Unchecked	IC50	=	20.0	nM	7.7	Inhibition of CXCR4-Y251A mutant (unknown origin)	28165741
Human immunodeficiency virus 1	EC50	=	161.0	nM	6.79	Antiviral activity against HIV-1 clinical isolate R5-J32228M4 infected in human ...	36944281

PubMed	DOI	Target Context	# Activities
36944281	10.1016/j.ejmech.2023.115294	Human immunodeficiency virus 1	6
26451468	10.1021/acs.jmedchem.5b01245	Mus musculus	6
16640339	10.1021/jm051034q	Cynomolgus monkey	4
16640339	10.1021/jm051034q	C-C chemokine receptor type 5	3
15743172	10.1021/jm040158k	ADMET	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
17116673	10.1128/aac.01079-06	Human immunodeficiency virus 1	2
16640339	10.1021/jm051034q	Human immunodeficiency virus 1	2
15743172	10.1021/jm040158k	Human immunodeficiency virus 1	2
16640339	10.1021/jm051034q	C-C chemokine receptor type 7	1
16640339	10.1021/jm051034q	Plasma	1
16640339	10.1021/jm051034q	PBMC	1
16640339	10.1021/jm051034q	C-C chemokine receptor type 4	1
16640339	10.1021/jm051034q	C-C chemokine receptor type 3	1
16640339	10.1021/jm051034q	C-C chemokine receptor type 2	1
26451468	10.1021/acs.jmedchem.5b01245	C-C chemokine receptor type 5	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
36944281	10.1016/j.ejmech.2023.115294	C-C chemokine receptor type 5	1
16640339	10.1021/jm051034q	C-C chemokine receptor type 1	1

Data from ChEMBL 36 via Core Engine