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Compound Detail

CHEMBL3601623

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CC(C)=CCC/C(C)=C/COc1cccc(/C=C/C(=O)c2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3601623
Phase Preclinical
Structure Type MOL
InChI Key YHQNUZPNYAFBJD-AOAKWNDQSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

360.5
MW (Da)
6.65
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28O2
MW 360.50
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.80

Activity Summary

EC50 6 meas. best 5.11
IC50 2 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 5.85 5.85 1400.0 1
Leishmania major
CHEMBL612879
 IC50 5.85 5.85 1400.0 1
Leishmania infantum
CHEMBL612848
 EC50 5.11 4.655 7810.0 2
Leishmania amazonensis
CHEMBL612877
 EC50 5.05 4.82 8920.0 2
Trypanosoma cruzi
CHEMBL368
 EC50 4.58 4.58 26250.0 1
ADMET
CHEMBL612558
 EC50 4.09 4.09 81940.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania major IC50 = 1400.0 nM 5.85 Antileishmanial activity against Leishmania major amastigotes 30784876
Leishmania donovani IC50 = 1400.0 nM 5.85 Antileishmanial activity against Leishmania donovani amastigotes 30784876
Leishmania infantum EC50 = 7810.0 nM 5.11 Anti-leishmanial activity against Leishmania infantum MHOM/BR/72 promastigotes a... 26055530
Leishmania amazonensis EC50 = 8920.0 nM 5.05 Anti-leishmanial activity against Leishmania amazonensis MPRO/BR/1972/M1841-LV-7... 26055530
Leishmania amazonensis EC50 = 25810.0 nM 4.59 Anti-leishmanial activity against Leishmania amazonensis MPRO/BR/1972/M1841-LV-7... 26055530
Trypanosoma cruzi EC50 = 26250.0 nM 4.58 Anti-trypanosomal activity against Trypanosoma cruzi Y epimastigotes assessed as... 26055530
Leishmania infantum EC50 = 63890.0 nM 4.2 Anti-leishmanial activity against Leishmania infantum MHOM/BR/72 amastigotes inf... 26055530
ADMET EC50 = 81940.0 nM 4.09 Cytotoxicity against BALB/c mouse peritoneal macrophages incubated for 24 hrs by... 26055530

Literature References

PubMed DOI Target Context # Activities
26055530 10.1016/j.bmcl.2015.05.072 Unchecked 5
26055530 10.1016/j.bmcl.2015.05.072 Leishmania amazonensis 2
26055530 10.1016/j.bmcl.2015.05.072 Leishmania infantum 2
26055530 10.1016/j.bmcl.2015.05.072 Trypanosoma cruzi 1
26055530 10.1016/j.bmcl.2015.05.072 ADMET 1
30784876 10.1016/j.ejmech.2019.02.028 Leishmania major 1
30784876 10.1016/j.ejmech.2019.02.028 Leishmania donovani 1

Data from ChEMBL 36 via Core Engine