Compound Detail

CHEMBL4847056

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Cc1cc(CNC(=O)Nc2cc(Cl)nc(Cl)c2)ncc1-c1cn(C)nc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4847056
Phase	Preclinical
Structure Type	MOL
InChI Key	UVMBQPYBPGOJBF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

405.3

MW (Da)

4.12

ALogP

HBA

HBD

84.7

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sphingosine 1-phosphate receptor 2 CHEMBL2955	IC50	9.11	7.55	0.8	4

Parameter	Value	Units	Species
CL	200.0	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	=	0.77	nM	9.11	Antagonist activity at recombinant human S1P2 receptor expressed in human CHO ce...	33939425
Sphingosine 1-phosphate receptor 2	IC50	=	0.77	nM	9.11	Antagonist activity at recombinant human S1P2 receptor in HFL1 cells assessed as...	33939425
Sphingosine 1-phosphate receptor 2	IC50	=	300.0	nM	6.52	Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC...	33939425
Sphingosine 1-phosphate receptor 2	IC50	=	3500.0	nM	5.46	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