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Compound Detail

CHEMBL190497

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O=C([O-])COc1cccc2c1CCC[C@H]2N1CCC[C@@H]1c1nc(-c2ccccc2)c(-c2ccccc2)o1.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL190497
Phase Preclinical
Structure Type MOL
InChI Key NRXVVCOCESTRSY-JUJAXGASSA-M
Parent Compound CHEMBL1206056
Active Moiety CHEMBL1206056
4
Targets
6
Activities
2
Assay Types
8
PK Parameters
13
Publications
0
Known Names

Molecular Properties

494.6
MW (Da)
6.69
ALogP
5
HBA
1
HBD
75.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H29N2NaO4
MW 516.57
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.23

Activity Summary

IC50 4 meas. best 7.72
Ki 2 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostacyclin receptor
CHEMBL1995
 Ki 7.92 7.92 12.0 2
Unchecked
CHEMBL612545
 IC50 7.72 7.475 19.0 2
Rattus norvegicus
CHEMBL376
 IC50 6.2 6.2 630.0 1
Canis familiaris
CHEMBL373
 IC50 6.11 6.11 780.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 327.0 ng.hr.mL-1 Canis lupus familiaris
AUC 172.0 ng.hr.mL-1 Rattus norvegicus
CL 89.25 mL.min-1.kg-1 Rattus norvegicus
CL 1.0 mL.min-1.kg-1 Canis lupus familiaris
Cmax 123.74 nM Canis lupus familiaris
Cmax 378.09 nM Rattus norvegicus
T1/2 0.21 hr Rattus norvegicus
T1/2 2.25 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostacyclin receptor Ki = 12.0 nM 7.92 Ability to inhibit binding of [3H]iloprost to cloned human prostaglandin I2 rece... 15935660
Prostacyclin receptor Ki = 12.0 nM 7.92 Displacement of [3H]iloprost from human Prostanoid IP receptor 15914004
Unchecked IC50 = 19.0 nM 7.72 In vitro inhibition of ADP-induced platelet aggregation in human platelet rich p... 15935660
Unchecked IC50 = 59.0 nM 7.23 In vitro inhibition of ADP-induced platelet aggregation in monkey platelet rich ... 15935660
Rattus norvegicus IC50 = 630.0 nM 6.2 In vitro inhibition of ADP-induced platelet aggregation in rat platelet rich pla... 15935660
Canis familiaris IC50 = 780.0 nM 6.11 In vitro inhibition of ADP-induced platelet aggregation in dog platelet rich pla... 15935660

Literature References

PubMed DOI Target Context # Activities
15935660 10.1016/j.bmcl.2005.04.042 ADMET 10
15935660 10.1016/j.bmcl.2005.04.042 Unchecked 2
15935660 10.1016/j.bmcl.2005.04.042 Canis familiaris 1
15935660 10.1016/j.bmcl.2005.04.042 Prostacyclin receptor 1
15935660 10.1016/j.bmcl.2005.04.042 Rattus norvegicus 1
15914004 10.1016/j.bmcl.2005.04.047 Prostacyclin receptor 1
15914004 10.1016/j.bmcl.2005.04.047 Prostaglandin D2 receptor 1
15914004 10.1016/j.bmcl.2005.04.047 Prostaglandin F2-alpha receptor 1
15914004 10.1016/j.bmcl.2005.04.047 Thromboxane A2 receptor 1
15914004 10.1016/j.bmcl.2005.04.047 Prostaglandin E2 receptor EP1 subtype 1
15914004 10.1016/j.bmcl.2005.04.047 Prostaglandin E2 receptor EP2 subtype 1
15914004 10.1016/j.bmcl.2005.04.047 Prostaglandin E2 receptor EP3 subtype 1
15914004 10.1016/j.bmcl.2005.04.047 Prostaglandin E2 receptor EP4 subtype 1

Data from ChEMBL 36 via Core Engine