Compound Detail

CHEMBL452864

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C1=C(CS/C(=N\C2CCCCC2)NC2CCCCC2)N2CCN=C2S1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL452864
Phase	Preclinical
Structure Type	MOL
InChI Key	ZEZPDHKACVMMCD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

378.6

MW (Da)

4.59

ALogP

HBA

HBD

40.0

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 7.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C-X-C chemokine receptor type 4 CHEMBL2107	IC50	7.96	7.5067	11.0	3
C-X-C chemokine receptor type 4 CHEMBL5556	IC50	7.54	7.4	29.0	2
Blood CHEMBL613416	IC50	7.5	7.5	32.0	1
Human immunodeficiency virus 1 CHEMBL378	IC50	7.4	7.4	40.0	1
Blood CHEMBL613615	IC50	7.07	7.07	86.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.41	5.41	3860.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.17	5.17	6780.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.07	5.07	8500.0	1

Parameter	Value	Units	Species
AUC	567.0	ng/ml	Rattus norvegicus
AUC	76.0	ng/ml	Rattus norvegicus
CL	51.0	mL.min-1.g-1	Homo sapiens
CL	411.0	mL.min-1.g-1	Rattus norvegicus
Cmax	21.13	nM	Rattus norvegicus
F	14.0	%	Rattus norvegicus
Fu	0.29	-	Homo sapiens
Fu	0.54	-	Rattus norvegicus
T1/2	7.2	hr	Rattus norvegicus
Tmax	0.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C-X-C chemokine receptor type 4	IC50	=	11.0	nM	7.96	Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced ca...	19053768
C-X-C chemokine receptor type 4	IC50	=	29.0	nM	7.54	Activity at CXCR4 in rat IR983F cells assessed as inhibition of CXCL12-induced c...	19053768
Blood	IC50	=	32.0	nM	7.5	Inhibition of CXCL12-induced actin polymerization in human whole blood	19053768
Human immunodeficiency virus 1	IC50	=	40.0	nM	7.4	Antiviral activity against X4-tropic HIV1 3B assessed as inhibition of viral att...	19053768
C-X-C chemokine receptor type 4	IC50	=	48.0	nM	7.32	Displacement of [125I]CXCL12 from CXCR4 in human CEM cells	19053768
C-X-C chemokine receptor type 4	IC50	=	55.0	nM	7.26	Displacement of [125I]CXCL12 from CXCR4 in rat IR983F cells	19053768
C-X-C chemokine receptor type 4	IC50	=	58.0	nM	7.24	Activity at CXCR4 in human Jurkat T cells assessed as inhibition of CXCL12-induc...	19053768
Blood	IC50	=	86.0	nM	7.07	Inhibition of CXCL12-induced actin polymerization in rat whole blood	19053768
Cytochrome P450 3A4	IC50	=	3860.0	nM	5.41	Inhibition of CYP3A4	19053768
Cytochrome P450 2D6	IC50	=	6780.0	nM	5.17	Inhibition of CYP2D6	19053768
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	8500.0	nM	5.07	Displacement of [3H]dofetilide from human recombinant ERG expressed in HEK293 ce...	19053768

PubMed	DOI	Target Context	# Activities
19053768	10.1021/jm801065q	Rattus norvegicus	7
19053768	10.1021/jm801065q	C-X-C chemokine receptor type 4	5
19053768	10.1021/jm801065q	No relevant target	5
19053768	10.1021/jm801065q	Blood	3
19053768	10.1021/jm801065q	Human immunodeficiency virus 1	2
19053768	10.1021/jm801065q	Serum	2
19053768	10.1021/jm801065q	Liver microsomes	2
19053768	10.1021/jm801065q	Voltage-gated inwardly rectifying potassium channel KCNH2	2
19053768	10.1021/jm801065q	Cytochrome P450 3A4	1
19053768	10.1021/jm801065q	Cytochrome P450 2D6	1
19053768	10.1021/jm801065q	Cytochrome P450 2C19	1
19053768	10.1021/jm801065q	C-C chemokine receptor type 4	1
19053768	10.1021/jm801065q	C-C chemokine receptor type 5	1
19053768	10.1021/jm801065q	C-C chemokine receptor type 7	1
19053768	10.1021/jm801065q	C-C chemokine receptor type 9	1
19053768	10.1021/jm801065q	C-X-C chemokine receptor type 2	1
19053768	10.1021/jm801065q	Cytochrome P450 2C9	1
19053768	10.1021/jm801065q	Cytochrome P450 1A2	1

Data from ChEMBL 36 via Core Engine