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Compound Detail

CHEMBL117835

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O=C(O)COc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL117835
Phase Preclinical
Structure Type MOL
InChI Key AZZHJQQOAHWBPN-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
5.26
ALogP
4
HBA
1
HBD
72.6
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21NO4
MW 399.45
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.55

Activity Summary

IC50 8 meas. best 6.61
EC50 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 6.61 5.98 245.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.92 5.92 1200.0 1
Unchecked
CHEMBL612545
 IC50 5.92 5.92 1200.0 2
Plasma
CHEMBL613652
 IC50 5.82 5.82 1500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 245.0 nM 6.61 Inhibitory concentration for displacing [3H]iloprost from human platelet membran... 7504734
NON-PROTEIN TARGET EC50 = 1200.0 nM 5.92 Antiaggregatory activity in platelet rich human plasma 21413808
Unchecked IC50 = 1200.0 nM 5.92 Inhibition of ADP-induced aggregation of human blood platelets in plasma 1404231
Homo sapiens IC50 = 1200.0 nM 5.92 In vitro inhibition of ADP-induced aggregation of human platelets 8254619
Unchecked IC50 = 1200.0 nM 5.92 Inhibition of ADP-induced human platelet aggregation. 1404230
Homo sapiens IC50 = 1200.0 nM 5.92 In vitro inhibition of 5.86 uM ADP-induced human platelet aggregation in platele... 7504734
Plasma IC50 = 1500.0 nM 5.82 Inhibition of ADP-induced platelet aggregation in human platelet rich plasma 17764960
Plasma IC50 = 1500.0 nM 5.82 Inhibition of ADP-induced platelet aggregation in human platelet rich plasma 17920266
Homo sapiens IC50 = 3400.0 nM 5.47 In vitro inhibition of ADP-induced platelet aggregation using human platelet ric... 14643308

Literature References

PubMed DOI Target Context # Activities
7504734 10.1021/jm00076a018 Homo sapiens 2
1404231 10.1021/jm00097a007 Unchecked 1
14643308 10.1016/j.bmcl.2003.09.054 Homo sapiens 1
14643308 10.1016/j.bmcl.2003.09.054 Prostacyclin receptor 1
8254619 10.1021/jm00076a017 Homo sapiens 1
1404230 10.1021/jm00097a006 Unchecked 1
17764960 10.1016/j.bmc.2007.08.010 Plasma 1
17920266 10.1016/j.bmcl.2007.09.066 Plasma 1
21413808 10.1021/jm1013693 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine