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Compound Detail

CHEMBL31765

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O=C(O)CCc1ccccc1CC1C2CCC(O2)C1c1nc(C(=O)NCCCCC2CCCCC2)co1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL31765
Phase Preclinical
Structure Type MOL
InChI Key MWTFNTGEEFCRGV-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

508.7
MW (Da)
5.68
ALogP
5
HBA
2
HBD
101.7
PSA (Ų)
0.36
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H40N2O5
MW 508.66
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness 0.22

Activity Summary

IC50 7 meas. best 8.7
Kd 3 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thromboxane A2 receptor
CHEMBL2069
 Kd 10.0 10.0 0.1 3
Homo sapiens
CHEMBL372
 IC50 8.7 8.4943 2.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thromboxane A2 receptor Kd = 0.1 nM 10.0 Dissociation constant was determined from radioligand binding studies in human p... -
Thromboxane A2 receptor Kd = 0.1 nM 10.0 Inhibitory binding activity against TXA2 receptor in human platelet membrane, us... 8496908
Thromboxane A2 receptor Kd = 0.1 nM 10.0 Compound was evaluated for the receptor binding studies with Thromboxane A2 rece... -
Homo sapiens IC50 = 2.0 nM 8.7 Tested for inhibition of platelet aggregation induced by arachidonic acid (AAIPA... -
Homo sapiens IC50 = 2.0 nM 8.7 Inhibitory activity against platelet aggregation, induced by arachidonic acid in... 8496908
Homo sapiens IC50 = 2.0 nM 8.7 Compound was evaluated for the ability to inhibit arachidonic acid induced plate... -
Homo sapiens IC50 = 2.0 nM 8.7 In vitro ability to inhibit arachidonic acid induced platelet aggregation (AAIPA... -
Homo sapiens IC50 = 6.0 nM 8.22 Tested for inhibition of platelet aggregation induced by U-46,619 (U-IPA) in hum... -
Homo sapiens IC50 = 6.0 nM 8.22 Inhibitory activity against platelet aggregation, induced by U-46619 in human pl... 8496908
Homo sapiens IC50 = 6.0 nM 8.22 Compound was evaluated for the ability to inhibit U-46649 induced platelet aggre... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(00)80592-2 Homo sapiens 2
8496908 10.1021/jm00062a013 Homo sapiens 2
8496908 10.1021/jm00062a013 Mus musculus 2
- 10.1016/S0960-894X(01)81106-9 Homo sapiens 2
- 10.1016/S0960-894X(00)80592-2 Thromboxane A2 receptor 1
8496908 10.1021/jm00062a013 No relevant target 1
8496908 10.1021/jm00062a013 Thromboxane A2 receptor 1
- 10.1016/S0960-894X(01)81106-9 Thromboxane A2 receptor 1
- 10.1016/S0960-894X(01)81106-9 Mus musculus 1
- 10.1016/S0960-894X(01)81107-0 Homo sapiens 1

Data from ChEMBL 36 via Core Engine