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Compound Detail

CHEMBL2314737

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COc1ccc2c(c1OC(=O)c1ccccc1)CN1CCc3cc4c(cc3C1C2)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2314737
Phase Preclinical
Structure Type MOL
InChI Key CKRCAZQJQIFARK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
4.30
ALogP
6
HBA
0
HBD
57.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23NO5
MW 429.47
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.69

Activity Summary

IC50 1 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tissue factor
CHEMBL4081
 IC50 6.42 6.42 376.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tissue factor IC50 = 376.52 nM 6.42 Inhibition of tissue factor procoagulant activity in LPS-stimulated human THP1 c... 23199480

Literature References

PubMed DOI Target Context # Activities
23199480 10.1016/j.bmc.2012.11.002 Tissue factor 1

Data from ChEMBL 36 via Core Engine