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Compound Detail

CHEMBL2448578

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O=C(O)CCC/C=C\C[C@@H]1[C@H](CNNC(=O)Nc2ccccc2)[C@H]2CC[C@H]1O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2448578
Phase Preclinical
Structure Type MOL
InChI Key RJNDVCNWVBWHLY-IPBOWWOCSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

387.5
MW (Da)
3.31
ALogP
4
HBA
4
HBD
99.7
PSA (Ų)
0.28
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H29N3O4
MW 387.48
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 0.30

Activity Summary

IC50 10 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 8.52 8.18 3.0 4
Homo sapiens
CHEMBL372
 IC50 7.7 6.705 20.0 4
Thromboxane A2 receptor
CHEMBL2069
 IC50 7.45 7.45 35.8 1
Oryctolagus cuniculus
CHEMBL374
 IC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 3.0 nM 8.52 Inhibition of rat washed platelet aggregation induced by 4 ug/mL of collagen 2970551
Rattus norvegicus IC50 = 3.0 nM 8.52 Inhibitory activity against aggregation of rat washed platelets (induced by 4 ug... 2137879
Rattus norvegicus IC50 = 14.5 nM 7.84 Inhibitory activity against rat thoracic aorta contraction induced by 30 nM U-46... 2970551
Rattus norvegicus IC50 = 14.5 nM 7.84 Inhibitory activity against rat thoracic aorta(induced by 30 nM of U-46619) 2137879
Homo sapiens IC50 = 20.0 nM 7.7 Inhibition of platelet aggregation induced by arachidonic acid(AA) in human plat... 2966247
Thromboxane A2 receptor IC50 = 35.8 nM 7.45 Binding affinity towards Thromboxane A2 receptor/Prostaglandin receptor in human... 1826745
Homo sapiens IC50 = 60.0 nM 7.22 Compound was evaluated for the inhibition of U-46,619 induced aggregation of hum... 1501231
Homo sapiens IC50 = 60.0 nM 7.22 Inhibitory activity against aggregation of human platelet-rich plasma(induced by... 2137879
Oryctolagus cuniculus IC50 = 9000.0 nM 5.05 Inhibition of rabbit platelet rich plasma aggregation induced by 500 uM of arach... 2970551
Homo sapiens IC50 = 21000.0 nM 4.68 Inhibition of U-46,619 (4 uM) induced platelet aggregation in human platelet ric... 16078846

Literature References

PubMed DOI Target Context # Activities
2966247 10.1021/jm00400a007 Cavia porcellus 3
2970551 10.1021/jm00117a028 Rattus norvegicus 2
2137879 10.1021/jm00165a022 Rattus norvegicus 2
16078846 10.1021/jm050194z Homo sapiens 2
2966247 10.1021/jm00400a007 Homo sapiens 1
2970551 10.1021/jm00117a028 Oryctolagus cuniculus 1
1501231 10.1021/jm00094a017 Homo sapiens 1
2137879 10.1021/jm00165a022 Homo sapiens 1
1826745 10.1021/jm00108a042 Thromboxane A2 receptor 1

Data from ChEMBL 36 via Core Engine