Compound Detail

CHEMBL4868016

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CCOc1nc(Cl)cc2nc(NCc3cc(C)c(-c4cn(C)nc4C)cn3)[nH]c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4868016
Phase	Preclinical
Structure Type	MOL
InChI Key	NMQDOCXFDSUOAL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

411.9

MW (Da)

4.03

ALogP

HBA

HBD

93.5

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.65

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sphingosine 1-phosphate receptor 2 CHEMBL2955	IC50	8.65	7.54	2.2	4

Parameter	Value	Units	Species
CL	1366.67	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	=	2.25	nM	8.65	Antagonist activity at recombinant human S1P2 receptor expressed in human CHO ce...	33939425
Sphingosine 1-phosphate receptor 2	IC50	=	2.25	nM	8.65	Antagonist activity at recombinant human S1P2 receptor in HFL1 cells assessed as...	33939425
Sphingosine 1-phosphate receptor 2	IC50	=	33.0	nM	7.48	Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC...	33939425
Sphingosine 1-phosphate receptor 2	IC50	=	4200.0	nM	5.38	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