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Compound Detail

CHEMBL4585757

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COc1cc(CCC(O)c2ccc(-c3ccccc3)cc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4585757
Phase Preclinical
Structure Type MOL
InChI Key NBHYZHGYGPGHCO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
5.05
ALogP
4
HBA
1
HBD
47.9
PSA (Ų)
0.60
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26O4
MW 378.47
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.20

Activity Summary

EC50 1 meas. best 4.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 EC50 4.55 4.55 28300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi EC50 = 28300.0 nM 4.55 Antitrypanosomal activity against Trypanosoma cruzi Y trypomastigotes infected i... 31000155

Literature References

PubMed DOI Target Context # Activities
31000155 10.1016/j.bmcl.2019.04.020 Trypanosoma cruzi 1
31000155 10.1016/j.bmcl.2019.04.020 L929 1
31000155 10.1016/j.bmcl.2019.04.020 Unchecked 1

Data from ChEMBL 36 via Core Engine