Compound Detail

CHEMBL3813751

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CCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@H]1OCC=C[C@H]1OP(=O)(O)OC[C@H](N)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3813751
Phase	Preclinical
Structure Type	MOL
InChI Key	ZEVJFWDTRLIRIP-WYMJOSIYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

599.7

MW (Da)

4.94

ALogP

HBA

HBD

163.8

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 7.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Putative P2Y purinoceptor 10 CHEMBL3562168	EC50	7.38	7.38	41.7	2
Probable G-protein coupled receptor 34 CHEMBL1075291	EC50	6.29	6.29	510.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Putative P2Y purinoceptor 10	EC50	=	42.0	nM	7.38	Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hr...	27077565
Putative P2Y purinoceptor 10	EC50	=	41.69	nM	7.38	Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hr...	27077565
Probable G-protein coupled receptor 34	EC50	=	510.0	nM	6.29	Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with ch...	27077565
Probable G-protein coupled receptor 34	EC50	=	512.86	nM	6.29	Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with ch...	27077565

PubMed	DOI	Target Context	# Activities
27077565	10.1021/acs.jmedchem.5b01925	Putative P2Y purinoceptor 10	5
27077565	10.1021/acs.jmedchem.5b01925	Probable G-protein coupled receptor 34	4

Data from ChEMBL 36 via Core Engine