Compound Detail

CHEMBL3952439

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O=C(O)COC[C@H]1CC[C@H](COC(=O)N(c2ccc(F)cc2)c2ccc(F)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3952439
Phase	Preclinical
Structure Type	MOL
InChI Key	VEKAPTDXKNHWSS-QAQDUYKDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

433.4

MW (Da)

5.15

ALogP

HBA

HBD

76.1

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 8.57

IC50 1 meas. best 7.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostacyclin receptor CHEMBL1995	EC50	8.57	7.98	2.7	2
Platelet CHEMBL4296519	IC50	7.98	7.98	10.5	1
Prostaglandin D2 receptor CHEMBL4427	EC50	6.07	6.07	860.0	1

Parameter	Value	Units	Species
t1/2	-	-	Homo sapiens
t1/2	-	-	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostacyclin receptor	EC50	=	2.7	nM	8.57	Agonist activity at human recombinant prostacyclin receptor expressed in CHO-K1 ...	-
Platelet	IC50	=	10.5	nM	7.98	Inhibition of ADP-induced platelet aggregation in human platelet rich plasma pre...	-
Prostacyclin receptor	EC50	=	41.0	nM	7.39	Agonist activity at recombinant human IP receptor expressed in CHO-K1 cells asse...	28072531
Prostaglandin D2 receptor	EC50	=	860.0	nM	6.07	Agonist activity at recombinant human DP1 receptor expressed in CHO-K1 cells ass...	28072531

PubMed	DOI	Target Context	# Activities
28072531	10.1021/acs.jmedchem.6b00871	Prostacyclin receptor	5
28072531	10.1021/acs.jmedchem.6b00871	Prostaglandin D2 receptor	2
28072531	10.1021/acs.jmedchem.6b00871	ADMET	2
28072531	10.1021/acs.jmedchem.6b00871	Unchecked	1

Data from ChEMBL 36 via Core Engine