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Compound Detail

CHEMBL1085418

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COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCO)cc2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1085418
Phase Preclinical
Structure Type MOL
InChI Key XPDQVUIWFVNAER-ZESFLVPWSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
3.03
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22O6
MW 382.41
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.66

Activity Summary

EC50 6 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 6.16 6.0633 700.0 3
Leishmania major
CHEMBL612879
 EC50 5.01 5.01 9700.0 1
Leishmania mexicana
CHEMBL612880
 EC50 4.5 4.5 32000.0 1
HEK293
CHEMBL614818
 EC50 4.34 4.34 46000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 700.0 nM 6.16 Antitrypanosomal activity against Trypanosoma brucei brucei 427 after 48 hrs by ... 20004045
Trypanosoma brucei brucei EC50 = 850.0 nM 6.07 Antitrypanosomal activity against diminazene-resistant Trypanosoma brucei brucei... 20004045
Trypanosoma brucei brucei EC50 = 1100.0 nM 5.96 Antitrypanosomal activity against multidrug-resistant Trypanosoma brucei brucei ... 20004045
Leishmania major EC50 = 9700.0 nM 5.01 Antileishmanial activity against Leishmania major Friedlin promastigotes after 4... 20004045
Leishmania mexicana EC50 = 32000.0 nM 4.5 Antileishmanial activity against Leishmania mexicana MNYC/BZ/62/M379 amastigotes... 20004045
HEK293 EC50 = 46000.0 nM 4.34 Cytotoxicity against HEK293 cells after 16 hrs by alamar blue assay 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