Compound Detail

CHEMBL2018969

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COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2018969
Phase	Preclinical
Structure Type	MOL
InChI Key	YTEVTHHGQMUPHC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

549.1

MW (Da)

4.00

ALogP

HBA

HBD

122.5

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.83

Kd 3 meas. best 6.2

EC50 1 meas. best 5.39

Ki 1 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C-C chemokine receptor type 4 CHEMBL2414	Ki	8.0	8.0	10.0	1
C-C chemokine receptor type 4 CHEMBL2414	IC50	7.83	7.615	14.8	2
Solute carrier organic anion transporter family member 1B1 CHEMBL1697668	IC50	6.4	6.4	398.1	1
C-C chemokine receptor type 4 CHEMBL2414	Kd	6.2	6.2	631.0	3
Free fatty acid receptor 4 CHEMBL5339	EC50	5.39	5.39	4114.1	1
C-C chemokine receptor type 5 CHEMBL274	IC50	5.2	5.2	6309.6	1

Parameter	Value	Units	Species
CL	15.0	mL.min-1.kg-1	Rattus norvegicus
CL	9.0	mL.min-1.kg-1	Canis lupus familiaris
CL	9.0	mL.min-1.kg-1	Canis lupus familiaris
CL	15.0	mL.min-1.kg-1	Rattus norvegicus
CL	25.0	uL.min-1.(10^6cells)-1	Rattus norvegicus
CL	40.0	uL.min-1.(10^6cells)-1	Homo sapiens
CL	50.0	mL.min-1.g-1	Homo sapiens
F	85.0	%	Rattus norvegicus
F	97.0	%	Canis lupus familiaris
F	97.0	%	Canis lupus familiaris
F	85.0	%	Rattus norvegicus
F	101.0	%	Rattus norvegicus
F	80.0	%	Rattus norvegicus
F	53.0	%	Rattus norvegicus
T1/2	2.5	hr	Rattus norvegicus
T1/2	2.6	hr	Canis lupus familiaris
T1/2	2.6	hr	Canis lupus familiaris
T1/2	2.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C-C chemokine receptor type 4	Ki	=	10.0	nM	8.0	Displacement of [125I]TARC from human CCR4 expressed in CHO membranes by SPA	22437117
C-C chemokine receptor type 4	IC50	=	14.79	nM	7.83	Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibit...	22437117
C-C chemokine receptor type 4	IC50	=	39.81	nM	7.4	Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell mem...	23409871
Solute carrier organic anion transporter family member 1B1	IC50	=	398.11	nM	6.4	Antagonist activity at OATP1B1 (unknown origin) by [35S]GTPgammaS binding assay	23409871
C-C chemokine receptor type 4	Kd	=	630.96	nM	6.2	Antagonist activity at human CCR4 in human whole blood assessed as inhibition of...	22437117
C-C chemokine receptor type 4	Kd	=	630.96	nM	6.2	Antagonist activity at CCR4 receptor in human whole blood assessed as F-actin po...	23409871
C-C chemokine receptor type 4	Kd	=	630.96	nM	6.2	Antagonist activity at CCR4 in human PBMC assessed as inhibition of actin polyme...	26991939
Free fatty acid receptor 4	EC50	=	4114.12	nM	5.39	GPCR PRESTO-Tango dose-response in antagonist mode with target: FFAR4	-
C-C chemokine receptor type 5	IC50	=	6309.57	nM	5.2	Antagonist activity at CCR5 receptor (unknown origin) by [35S]GTPgammaS binding ...	23409871

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5724801	Fibroblast	304
-	10.6019/CHEMBL5724801	U2OS	304
-	10.6019/CHEMBL5058577	U2OS	304
-	10.6019/CHEMBL5058577	Fibroblast	304
-	10.6019/CHEMBL5058577	HEK-293T	304
-	10.6019/CHEMBL5724801	HEK-293T	304
23409871	10.1021/jm301572h	No relevant target	17
23409871	10.1021/jm301572h	Rattus norvegicus	10
-	10.6019/CHEMBL5058564	Fibroblast	6
-	10.6019/CHEMBL5058564	U2OS	6
-	10.6019/CHEMBL3301361	ADMET	6
23409871	10.1021/jm301572h	Oryctolagus cuniculus	5
22437117	10.1016/j.bmcl.2012.02.104	Canis familiaris	5
-	10.6019/CHEMBL5058564	HEK-293T	5
22437117	10.1016/j.bmcl.2012.02.104	Rattus norvegicus	5
23409871	10.1021/jm301572h	Canis familiaris	4
23409871	10.1021/jm301572h	Plasma	3
22437117	10.1016/j.bmcl.2012.02.104	C-C chemokine receptor type 4	3
-	10.6019/CHEMBL5209801	Type-1 angiotensin II receptor	2
23409871	10.1021/jm301572h	HepG2	2

Data from ChEMBL 36 via Core Engine