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Compound Detail

CHEMBL1086759

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COc1cc(CC/C=C/C(=O)CCc2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1086759
Phase Preclinical
Structure Type MOL
InChI Key YJRWMEAIUXRIQX-SOFGYWHQSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
4.25
ALogP
7
HBA
0
HBD
88.1
PSA (Ų)
0.29
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28O7
MW 440.49
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.84

Activity Summary

EC50 6 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 7.68 7.4467 21.0 3
Leishmania major
CHEMBL612879
 EC50 5.11 5.11 7800.0 1
HEK293
CHEMBL614818
 EC50 4.52 4.52 30000.0 1
Leishmania mexicana
CHEMBL612880
 EC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 21.0 nM 7.68 Antitrypanosomal activity against multidrug-resistant Trypanosoma brucei brucei ... 20004045
Trypanosoma brucei brucei EC50 = 42.0 nM 7.38 Antitrypanosomal activity against diminazene-resistant Trypanosoma brucei brucei... 20004045
Trypanosoma brucei brucei EC50 = 52.0 nM 7.28 Antitrypanosomal activity against Trypanosoma brucei brucei 427 after 48 hrs by ... 20004045
Leishmania major EC50 = 7800.0 nM 5.11 Antileishmanial activity against Leishmania major Friedlin promastigotes after 4... 20004045
HEK293 EC50 = 30000.0 nM 4.52 Cytotoxicity against HEK293 cells after 16 hrs by alamar blue assay 20004045
Leishmania mexicana EC50 = 35000.0 nM 4.46 Antileishmanial activity against Leishmania mexicana MNYC/BZ/62/M379 amastigotes... 20004045

Literature References

PubMed DOI Target Context # Activities
20004045 10.1016/j.ejmech.2009.11.035 Trypanosoma brucei brucei 3
20004045 10.1016/j.ejmech.2009.11.035 Leishmania major 1
20004045 10.1016/j.ejmech.2009.11.035 Leishmania mexicana 1
20004045 10.1016/j.ejmech.2009.11.035 HEK293 1

Data from ChEMBL 36 via Core Engine