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Compound Detail

CHEMBL4791314

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CC(C)OC(=O)/C=C/c1cc(O)c2c(c1)[C@H](C(=O)OC(C)C)[C@@H](c1ccc(O)c(O)c1)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4791314
Phase Preclinical
Structure Type MOL
InChI Key OWCLAOWXZNPBOW-MOWWVVRESA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
3.94
ALogP
8
HBA
3
HBD
122.5
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26O8
MW 442.46
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 1.16

Activity Summary

IC50 4 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 6.28 6.275 530.0 2
L6
CHEMBL614793
 IC50 4.99 4.99 10200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 530.0 nM 6.28 Antileishmanial activity against Leishmania donovani MHOM/ET/67/L82 amastigotes ... 32745819
Leishmania donovani IC50 = 540.0 nM 6.27 Antileishmanial activity against Leishmania donovani MHOM/ET/67/L82 amastigotes ... 32745819
L6 IC50 = 10200.0 nM 4.99 Cytotoxicity against rat L6 cells assessed as reduction in cell viability incuba... 32745819
L6 IC50 = 10200.0 nM 4.99 Cytotoxicity against rat L6 cells assessed as reduction in cell viability incuba... 32745819

Literature References

PubMed DOI Target Context # Activities
32745819 10.1016/j.ejmech.2020.112493 ADMET 4
32745819 10.1016/j.ejmech.2020.112493 Leishmania donovani 2
32745819 10.1016/j.ejmech.2020.112493 L6 2
32745819 10.1016/j.ejmech.2020.112493 Unchecked 2

Data from ChEMBL 36 via Core Engine