Compound Detail

CHEMBL4850513

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Cc1cc(CNC(=O)c2cc3c(Cl)cc(Cl)cc3[nH]2)ncc1-c1cn(C)nc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4850513
Phase	Preclinical
Structure Type	MOL
InChI Key	FBOYGPXCZNJDGZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

428.3

MW (Da)

4.82

ALogP

HBA

HBD

75.6

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sphingosine 1-phosphate receptor 2 CHEMBL2955	IC50	9.21	7.725	0.6	4

Parameter	Value	Units	Species
CL	783.33	mL.min-1.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sphingosine 1-phosphate receptor 2	IC50	=	0.61	nM	9.21	Antagonist activity at recombinant human S1P2 receptor expressed in human CHO ce...	33939425
Sphingosine 1-phosphate receptor 2	IC50	=	0.61	nM	9.21	Antagonist activity at recombinant human S1P2 receptor in HFL1 cells assessed as...	33939425
Sphingosine 1-phosphate receptor 2	IC50	=	110.0	nM	6.96	Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC...	33939425
Sphingosine 1-phosphate receptor 2	IC50	=	3000.0	nM	5.52	Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calci...	33939425

PubMed	DOI	Target Context	# Activities
33939425	10.1021/acs.jmedchem.1c00138	Sphingosine 1-phosphate receptor 2	4
33939425	10.1021/acs.jmedchem.1c00138	ADMET	1

Data from ChEMBL 36 via Core Engine