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Compound Detail

CHEMBL2376543

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COc1ccc2[nH]cc(C(c3ccc(O)cc3)c3c[nH]c4ccc(OC)cc34)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2376543
Phase Preclinical
Structure Type MOL
InChI Key HHGMSKFRHGUOKV-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
5.55
ALogP
3
HBA
3
HBD
70.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22N2O3
MW 398.46
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness 0.04

Activity Summary

IC50 2 meas. best 4.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 4.37 4.23 42890.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 42890.0 nM 4.37 Antileishmanial activity against axenic amastigote of Leishmania donovani after ... 23517732
Leishmania donovani IC50 = 81060.0 nM 4.09 Antileishmanial activity against promastigote of Leishmania donovani after 72 hr... 23517732

Literature References

PubMed DOI Target Context # Activities
23517732 10.1016/j.ejmech.2013.02.024 Leishmania donovani 4
23517732 10.1016/j.ejmech.2013.02.024 Vero 1

Data from ChEMBL 36 via Core Engine