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Compound Detail

CHEMBL482607

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COc1cc(/C=C/C=C/C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL482607
Phase Preclinical
Structure Type MOL
InChI Key JUDCTVXWYFNGQQ-FQXJPFFWSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
3.97
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H20O5
MW 352.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.74

Activity Summary

EC50 6 meas. best 6.24
IC50 2 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 6.24 6.0167 580.0 3
Leishmania mexicana
CHEMBL612880
 EC50 5.32 5.32 4800.0 1
Vero
CHEMBL391
 IC50 5.17 5.17 6780.0 1
Leishmania major
CHEMBL612879
 EC50 5.13 5.13 7400.0 1
KB
CHEMBL398
 IC50 4.91 4.91 12230.0 1
HEK293
CHEMBL614818
 EC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 580.0 nM 6.24 Antitrypanosomal activity against multidrug-resistant Trypanosoma brucei brucei ... 20004045
Trypanosoma brucei brucei EC50 = 1100.0 nM 5.96 Antitrypanosomal activity against Trypanosoma brucei brucei 427 after 48 hrs by ... 20004045
Trypanosoma brucei brucei EC50 = 1400.0 nM 5.85 Antitrypanosomal activity against diminazene-resistant Trypanosoma brucei brucei... 20004045
Leishmania mexicana EC50 = 4800.0 nM 5.32 Antileishmanial activity against Leishmania mexicana MNYC/BZ/62/M379 amastigotes... 20004045
Vero IC50 = 6780.0 nM 5.17 Cytotoxicity against african green monkey Vero cells by green fluorescent protei... 24857542
Leishmania major EC50 = 7400.0 nM 5.13 Antileishmanial activity against Leishmania major Friedlin promastigotes after 4... 20004045
KB IC50 = 12230.0 nM 4.91 Cytotoxicity against human KB cells assessed as growth inhibition by resazurin m... 24857542
HEK293 EC50 = 22000.0 nM 4.66 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
12350137 10.1021/np010039x PC-12 2
24857542 10.1016/j.bmcl.2014.04.105 KB 2
24857542 10.1016/j.bmcl.2014.04.105 Vero 2
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
20691508 10.1016/j.ejmech.2010.07.003 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine