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Compound Detail

CHEMBL1641903

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O=C1OC[C@H]([C@H](O)c2ccc3c(c2)OCO3)[C@H]1Cc1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1641903
Phase Preclinical
Structure Type MOL
InChI Key NHMODCAASJDQKF-BIENJYKASA-N

Known Names

(7'S)-Parabenzlactone
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
1
Known Names

Molecular Properties

370.4
MW (Da)
2.21
ALogP
7
HBA
1
HBD
83.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H18O7
MW 370.36
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.08

Activity Summary

IC50 3 meas. best 4.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania amazonensis
CHEMBL612877
 IC50 4.1 4.1 79400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania amazonensis IC50 = 79400.0 nM 4.1 Antileishmanial activity against Leishmania amazonensis MHOM/BR/76/LTB-012 axeni... 20954722

Literature References

PubMed DOI Target Context # Activities
20954722 10.1021/np1005357 Leishmania amazonensis 1
20954722 10.1021/np1005357 ADMET 1
20954722 10.1021/np1005357 Vero 1
20954722 10.1021/np1005357 MCF7 1

Data from ChEMBL 36 via Core Engine