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Compound Detail

CHEMBL5568929

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COc1cc2oc(=O)ccc2c(OC/C=C(\C)C/C=C/C(C)(C)OO)c1OC

Basic Information

ChEMBL ID CHEMBL5568929
Phase Preclinical
Structure Type MOL
InChI Key LPBMLRSROZSAEK-PPGMXFKZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
4.35
ALogP
7
HBA
1
HBD
87.4
PSA (Ų)
0.29
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26O7
MW 390.43
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 2.05

Activity Summary

EC50 1 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania infantum
CHEMBL612848
EC50 4.58 4.58 26200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania infantum EC50 = 26200.0 nM 4.58 Antileishmanial activity Leishmania infantum promastigotes assessed as reduction... 37421889

Literature References

PubMed DOI Target Context # Activities
37421889 10.1016/j.ejmech.2023.115609 Leishmania infantum 1

Data from ChEMBL 36 via Core Engine