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Compound Detail

CHEMBL3355355

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CC(C)c1cc2c(c(Br)c1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3355355
Phase Preclinical
Structure Type MOL
InChI Key JOUQJBMVZKJBMQ-YWZLYKJASA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
6.31
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.62
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H29BrO
MW 365.36
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 1.98

Activity Summary

IC50 3 meas. best 4.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 4.38 4.34 41900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 41900.0 nM 4.38 Trypanocidal activity against intracellular amastigote form of Trypanosoma cruzi... 25462275
Trypanosoma cruzi IC50 = 49700.0 nM 4.3 Trypanocidal activity against epimastigote Trypanosoma cruzi IRHOD/CO/2008/SN3 25462275

Literature References

PubMed DOI Target Context # Activities
25462275 10.1016/j.ejmech.2014.11.004 Unchecked 3
25462275 10.1016/j.ejmech.2014.11.004 Trypanosoma cruzi 3
25462275 10.1016/j.ejmech.2014.11.004 Vero 1

Data from ChEMBL 36 via Core Engine