Compound Detail

CHEMBL3086703

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Cc1cc([C@@H](C)Nc2cccc(-c3cc(C)c(C(=O)N[C@@H](C)C(=O)O)c(C)c3)c2)ccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3086703
Phase	Preclinical
Structure Type	MOL
InChI Key	KYHUARFFBDLROH-MOPGFXCFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

465.0

MW (Da)

6.31

ALogP

HBA

HBD

78.4

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.7

Ki 4 meas. best 6.39

EC50 1 meas. best 6.61

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	8.7	8.45	2.0	4
Sphingosine 1-phosphate receptor 4 CHEMBL3230	EC50	6.61	6.61	245.0	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	6.39	6.39	402.3	1
D(3) dopamine receptor CHEMBL234	Ki	5.95	5.95	1111.6	1
Translocator protein CHEMBL5742	Ki	5.86	5.86	1378.8	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	5.61	5.61	2475.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sphingosine 1-phosphate receptor 1	IC50	=	2.0	nM	8.7	Antagonist activity at human S1P1 receptor expressed in CHO cells after 120 mins...	24125884
Sphingosine 1-phosphate receptor 1	IC50	=	2.0	nM	8.7	Inhibition of human S1PR1 expressed in CHO cells assessed as reduction in S1P in...	36758307
Sphingosine 1-phosphate receptor 1	IC50	=	2.5	nM	8.6	Inhibition of human S1PR1 expressed in HeLa cells coexpressing Galpha16 assessed...	36758307
Sphingosine 1-phosphate receptor 1	IC50	=	15.76	nM	7.8	GPCR PRESTO-Tango dose-response in antagonist mode with target: S1PR1	-
Sphingosine 1-phosphate receptor 4	EC50	=	245.0	nM	6.61	Agonist activity at S1P4 receptor (unknown origin)	24125884
Sodium-dependent dopamine transporter	Ki	=	402.3	nM	6.39	PDSP Secondary Binding target: SLC6A3 - Compounds are tested at 10 uM concentrat...	-
D(3) dopamine receptor	Ki	=	1111.61	nM	5.95	PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentratio...	-
Translocator protein	Ki	=	1378.79	nM	5.86	PDSP Secondary Binding target: TSPO - Compounds are tested at 10 uM concentratio...	-
5-hydroxytryptamine receptor 2B	Ki	=	2475.43	nM	5.61	PDSP Secondary Binding target: HTR2B - Compounds are tested at 10 uM concentrati...	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5724696	U2OS	24
-	10.6019/CHEMBL4689842	HEK-293T	10
-	10.6019/CHEMBL4689842	U2OS	9
-	10.6019/CHEMBL4689842	Fibroblast	8
-	10.6019/CHEMBL5209801	Glucagon-like peptide 1 receptor	5
-	10.6019/CHEMBL5209801	Glucose-dependent insulinotropic receptor	5
-	10.6019/CHEMBL5209801	Adhesion G-protein coupled receptor F1	5
-	10.6019/CHEMBL5209801	Beta-2 adrenergic receptor	5
-	10.6019/CHEMBL5209801	Alpha-2A adrenergic receptor	5
-	10.6019/CHEMBL5209801	CX3C chemokine receptor 1	5
-	10.6019/CHEMBL5209801	Free fatty acid receptor 4	5
-	10.6019/CHEMBL5209801	N-formyl peptide receptor 2	5
-	10.6019/CHEMBL5209801	C5a anaphylatoxin chemotactic receptor 1	5
-	10.6019/CHEMBL5209801	Apelin receptor	5
-	10.6019/CHEMBL5209801	Sphingosine 1-phosphate receptor 1	5
-	10.6019/CHEMBL5209801	Type-1 angiotensin II receptor	5
36758307	10.1016/j.ejmech.2023.115182	Sphingosine 1-phosphate receptor 1	2
24125884	10.1016/j.bmcl.2013.09.058	Rattus norvegicus	2
-	10.6019/CHEMBL5442687	Sphingosine 1-phosphate receptor 1	2
24125884	10.1016/j.bmcl.2013.09.058	Sphingosine 1-phosphate receptor 4	2

Data from ChEMBL 36 via Core Engine