Compound Detail

CHEMBL2373410

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O=C([O-])COc1cccc(C[C@@H]2CCC[C@H]3O[C@]23c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2373410
Phase	Preclinical
Structure Type	MOL
InChI Key	RPDDICVPGCXVNP-WJKNNABDSA-M
Parent Compound	CHEMBL3040272
Active Moiety	CHEMBL3040272

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

481.6

MW (Da)

6.11

ALogP

HBA

HBD

85.1

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 8.21

IC50 4 meas. best 8.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Homo sapiens CHEMBL372	IC50	8.24	8.24	5.8	1
Prostacyclin receptor CHEMBL1995	Ki	8.21	8.21	6.1	1
Unchecked CHEMBL612545	IC50	7.92	7.92	12.0	1
Rattus norvegicus CHEMBL376	IC50	6.52	6.52	300.0	1
Thromboxane A2 receptor CHEMBL2069	Ki	6.03	6.03	930.0	1
Prostaglandin E2 receptor EP2 subtype CHEMBL1881	Ki	5.85	5.85	1400.0	1
Canis familiaris CHEMBL373	IC50	5.83	5.83	1470.0	1
Prostaglandin D2 receptor CHEMBL4427	Ki	5.54	5.54	2900.0	1
Prostaglandin E2 receptor EP3 subtype CHEMBL3710	Ki	5.5	5.5	3200.0	1
Prostaglandin E2 receptor EP4 subtype CHEMBL1836	Ki	5.14	5.14	7200.0	1

Parameter	Value	Units	Species
AUC	168.2	ng.hr.mL-1	Rattus norvegicus
CL	18.6	mL.min-1.kg-1	Rattus norvegicus
Cmax	141.0	nM	Rattus norvegicus
T1/2	26.9	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Homo sapiens	IC50	=	5.8	nM	8.24	Inhibition of ADP-induced aggregation of human platelets	15935659
Prostacyclin receptor	Ki	=	6.1	nM	8.21	Inhibition of [3H]-Iloprost binding to human Prostanoid IP receptor	15935659
Unchecked	IC50	=	12.0	nM	7.92	Inhibition of ADP-induced aggregation of monkey platelets	15935659
Rattus norvegicus	IC50	=	300.0	nM	6.52	Inhibition of ADP-induced aggregation of rat platelets	15935659
Thromboxane A2 receptor	Ki	=	930.0	nM	6.03	Inhibition of [3H]SQ-29,548 binding to human Prostanoid TP receptor	15935659
Prostaglandin E2 receptor EP2 subtype	Ki	=	1400.0	nM	5.85	Inhibition of [3H]PGE-2 binding to Prostanoid EP2 receptor	15935659
Canis familiaris	IC50	=	1470.0	nM	5.83	Inhibition of ADP-induced aggregation of dog platelets	15935659
Prostaglandin D2 receptor	Ki	=	2900.0	nM	5.54	Inhibition of [3H]PGD-2 binding to human Prostanoid DP receptor	15935659
Prostaglandin E2 receptor EP3 subtype	Ki	=	3200.0	nM	5.5	Inhibition of [3H]-PGE-2 binding to Prostanoid EP3 receptor	15935659
Prostaglandin E2 receptor EP4 subtype	Ki	=	7200.0	nM	5.14	Inhibition of [3H]PGE-2 binding to Prostanoid EP4 receptor	15935659

PubMed	DOI	Target Context	# Activities
15935659	10.1016/j.bmcl.2005.04.076	ADMET	5
15935659	10.1016/j.bmcl.2005.04.076	Homo sapiens	1
15935659	10.1016/j.bmcl.2005.04.076	Prostaglandin E2 receptor EP2 subtype	1
15935659	10.1016/j.bmcl.2005.04.076	Prostaglandin E2 receptor EP3 subtype	1
15935659	10.1016/j.bmcl.2005.04.076	Prostaglandin E2 receptor EP4 subtype	1
15935659	10.1016/j.bmcl.2005.04.076	Rattus norvegicus	1
15935659	10.1016/j.bmcl.2005.04.076	Canis familiaris	1
15935659	10.1016/j.bmcl.2005.04.076	Unchecked	1
15935659	10.1016/j.bmcl.2005.04.076	Prostacyclin receptor	1
15935659	10.1016/j.bmcl.2005.04.076	Prostaglandin D2 receptor	1
15935659	10.1016/j.bmcl.2005.04.076	Prostaglandin F2-alpha receptor	1
15935659	10.1016/j.bmcl.2005.04.076	Thromboxane A2 receptor	1
15935659	10.1016/j.bmcl.2005.04.076	Prostaglandin E2 receptor EP1 subtype	1

Data from ChEMBL 36 via Core Engine