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Compound Detail

CHEMBL34139

GENACONAZOLE
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C[C@H]([C@](O)(Cn1cncn1)c1ccc(F)cc1F)S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL34139
Name GENACONAZOLE
Phase Preclinical
Structure Type MOL
InChI Key HFGZFHCWKKQGIS-NOZJJQNGSA-N
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

331.3
MW (Da)
0.88
ALogP
6
HBA
1
HBD
85.1
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15F2N3O3S
MW 331.34
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.31

Activity Summary

EC50 1 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 EC50 4.75 4.75 18000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.038 mL.min-1.kg-1 Homo sapiens
CL 0.19 mL.min-1.kg-1 Homo sapiens
CL 0.19 mL.min-1.kg-1 Homo sapiens
MRT 54.0 hr Homo sapiens
T1/2 49.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi EC50 = 18000.0 nM 4.75 Antitrypanosomal activity against Trypanosoma cruzi amastigotes infected in BESM... 20547819

Literature References

PubMed DOI Target Context # Activities
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
20070106 10.1021/jm901371v Homo sapiens 8
18426954 10.1124/dmd.108.020479 ADMET 4
- 10.1016/0960-894X(95)00139-K Mus musculus 4
9599236 10.1021/jm970726e Candida albicans 2
- 10.1016/0960-894X(95)00241-K Unchecked 2
- 10.1016/0960-894X(96)00435-0 Mus musculus 2
9599237 10.1021/jm9707277 Mus musculus 2
9599237 10.1021/jm9707277 Candida albicans 2
9599237 10.1021/jm9707277 NON-PROTEIN TARGET 2
9599236 10.1021/jm970726e Mus musculus 2
9599236 10.1021/jm970726e NON-PROTEIN TARGET 2
- 10.1016/0960-894X(95)00139-K Aspergillus fumigatus 1
- 10.1016/0960-894X(96)00435-0 Candida albicans 1
- 10.1016/0960-894X(96)00435-0 Aspergillus fumigatus 1
- 10.1016/0960-894X(95)00139-K Candida albicans 1
- 10.1016/0960-894X(95)00241-K Candida albicans 1
- 10.1016/0960-894X(95)00241-K Aspergillus fumigatus 1
20547819 10.1128/aac.01777-09 ADMET 1

Data from ChEMBL 36 via Core Engine