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Compound Detail

CHEMBL268477

AP-227
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CCC/C(CC1CCc2c(cccc2OCC(=O)O)C1)=N\OC(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL268477
Name AP-227
Phase Preclinical
Structure Type MOL
InChI Key XNRBBSJYERPMMB-GKPLWNPISA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
6.61
ALogP
4
HBA
1
HBD
68.1
PSA (Ų)
0.25
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H33NO4
MW 471.60
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.09

Activity Summary

IC50 10 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostacyclin receptor
CHEMBL1995
 IC50 6.82 6.82 150.0 1
Homo sapiens
CHEMBL372
 IC50 6.82 6.82 150.0 3
Unchecked
CHEMBL612545
 IC50 6.82 6.82 150.0 1
Cell line
CHEMBL614840
 IC50 6.82 6.82 150.0 1
Cavia porcellus
CHEMBL369
 IC50 5.72 5.72 1900.0 1
Rattus norvegicus
CHEMBL376
 IC50 5.25 5.25 5600.0 2
Canis familiaris
CHEMBL373
 IC50 5.14 5.14 7300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 150.0 nM 6.82 PGI-2 agonistic activity by measuring inhibition of 4 uM ADP-induced human plate... -
Homo sapiens IC50 = 150.0 nM 6.82 Tested for Concentration required for the inhibition of ADP-induced aggregation ... 11133092
Prostacyclin receptor IC50 = 150.0 nM 6.82 Displacement of [3H]iloprost from Prostaglandin I2 receptor of human platelets -
Homo sapiens IC50 = 150.0 nM 6.82 Inhibitory activity against ADP-induced platelet aggregation using human platele... -
Unchecked IC50 = 150.0 nM 6.82 In vitro inhibition of ADP-induced platelet aggregation in human platelet rich p... 15935660
Cell line IC50 = 150.0 nM 6.82 Inhibition concentration against ADP-induced platelet aggregation using human pl... 15914004
Cavia porcellus IC50 = 1900.0 nM 5.72 Evaluated for ADP-induced antiaggregation of guinea pig platelets -
Rattus norvegicus IC50 = 5600.0 nM 5.25 In vitro inhibition of ADP-induced platelet aggregation in rat platelet rich pla... 15935660
Rattus norvegicus IC50 = 5600.0 nM 5.25 Inhibition concentration against ADP-induced platelet aggregation using rat plat... 15914004
Canis familiaris IC50 = 7300.0 nM 5.14 Evaluated for ADP-induced antiaggregation of dog platelets -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00168-S Cavia porcellus 2
- 10.1016/0960-894X(95)00171-O Homo sapiens 1
- 10.1016/0960-894X(95)00171-O Thromboxane-A synthase 1
11133092 10.1016/s0960-894x(00)00571-0 Homo sapiens 1
- 10.1016/0960-894X(95)00168-S Prostacyclin receptor 1
- 10.1016/0960-894X(95)00168-S Homo sapiens 1
- 10.1016/0960-894X(95)00168-S Canis familiaris 1
15935660 10.1016/j.bmcl.2005.04.042 Unchecked 1
15935660 10.1016/j.bmcl.2005.04.042 Rattus norvegicus 1
15914004 10.1016/j.bmcl.2005.04.047 Cell line 1
15914004 10.1016/j.bmcl.2005.04.047 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine