Compound Detail

CHEMBL399495

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)CN1CCC[C@@H](Cc2ccc(F)cc2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL399495
Phase	Preclinical
Structure Type	MOL
InChI Key	JTVSGNGYUGCQJP-FHJLPGHOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

481.6

MW (Da)

2.84

ALogP

HBA

HBD

108.2

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 10.42

Ki 1 meas. best 5.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C-C chemokine receptor type 3 CHEMBL3473	IC50	10.42	9.6914	0.0	7
Eosinophil CHEMBL614636	IC50	10.42	10.42	0.0	1
C-C chemokine receptor type 3 CHEMBL1075262	IC50	9.82	9.82	0.1	1
Probable C-C chemokine receptor type 3 CHEMBL3406	IC50	7.51	7.51	31.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.58	5.58	2600.0	1
Cytochrome P450 2D6 CHEMBL289	Ki	5.58	5.58	2600.0	1

Parameter	Value	Units	Species
AUC	1517.46	ng.hr.mL-1	Mus musculus
AUC	1319.53	ng.hr.mL-1	Canis lupus familiaris
AUC	307.73	ng.hr.mL-1	Pan troglodytes
AUC	10276.92	ng.hr.mL-1	Rattus norvegicus
AUC	508.07	ng.hr.mL-1	Macaca fascicularis
Cmax	926.0	nM	Canis lupus familiaris
Cmax	173.0	nM	Pan troglodytes
Cmax	1542.0	nM	Mus musculus
Cmax	3170.0	nM	Rattus norvegicus
Cmax	561.0	nM	Macaca fascicularis
F	17.0	%	Canis lupus familiaris
F	16.0	%	Pan troglodytes
F	57.0	%	Mus musculus
F	45.0	%	Rattus norvegicus
F	19.0	%	Macaca fascicularis

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C-C chemokine receptor type 3	IC50	=	0.038	nM	10.42	Antagonist activity at human CCR3 receptor assessed as inhibition of chemotaxis ...	18160284
Eosinophil	IC50	=	0.038	nM	10.42	Induction of shape change in human eosinophils by flow cytometry	19010676
C-C chemokine receptor type 3	IC50	=	0.04	nM	10.4	Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhib...	18096386
C-C chemokine receptor type 3	IC50	=	0.15	nM	9.82	Antagonist activity at CCR3 receptor in cynomolgus monkey eosinophil assessed as...	18096386
C-C chemokine receptor type 3	IC50	=	0.3	nM	9.52	Displacement of [125I] eotaxin from human CCR3 receptor in CHO cells	18160284
C-C chemokine receptor type 3	IC50	=	0.3	nM	9.52	Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells	18096386
C-C chemokine receptor type 3	IC50	=	0.3	nM	9.52	Binding affinity to CCR3 receptor	19010676
C-C chemokine receptor type 3	IC50	=	0.4	nM	9.4	Displacement of [125I] eotaxin from human CCR3/CCR2 chimeric receptor in CHO cel...	18160284
C-C chemokine receptor type 3	IC50	=	0.87	nM	9.06	Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhib...	18096386
Probable C-C chemokine receptor type 3	IC50	=	31.0	nM	7.51	Antagonist activity at CCR3 receptor in mouse eosinophil assessed as as inhibiti...	18096386
Cytochrome P450 2D6	IC50	=	2600.0	nM	5.58	Inhibition of CYP2D6	18096386
Cytochrome P450 2D6	Ki	=	2600.0	nM	5.58	Inhibition of CYP2D6	19010676

PubMed	DOI	Target Context	# Activities
18096386	10.1016/j.bmcl.2007.11.067	C-C chemokine receptor type 3	4
18096386	10.1016/j.bmcl.2007.11.067	Cynomolgus monkey	4
18160284	10.1016/j.bmcl.2007.11.087	C-C chemokine receptor type 3	3
18096386	10.1016/j.bmcl.2007.11.067	Mus musculus	3
18096386	10.1016/j.bmcl.2007.11.067	Canis familiaris	3
18096386	10.1016/j.bmcl.2007.11.067	Pan troglodytes	3
18096386	10.1016/j.bmcl.2007.11.067	Rattus norvegicus	3
18096386	10.1016/j.bmcl.2007.11.067	Cytochrome P450 2D6	1
18096386	10.1016/j.bmcl.2007.11.067	Probable C-C chemokine receptor type 3	1
19010676	10.1016/j.bmcl.2008.11.002	C-C chemokine receptor type 3	1
19010676	10.1016/j.bmcl.2008.11.002	Eosinophil	1
19010676	10.1016/j.bmcl.2008.11.002	Cytochrome P450 2D6	1

Data from ChEMBL 36 via Core Engine