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Compound Detail

CHEMBL524078

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CC(=O)OC(c1ccc(C)cc1)C(OC(C)=O)c1ncc([N+](=O)[O-])n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL524078
Phase Preclinical
Structure Type MOL
InChI Key BGQWDFPFZPGIPZ-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
2.55
ALogP
8
HBA
0
HBD
113.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N3O6
MW 361.35
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.33

Activity Summary

EC50 6 meas. best 6.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Giardia intestinalis
CHEMBL612652
 EC50 6.76 6.1417 173.8 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Giardia intestinalis EC50 = 173.78 nM 6.76 Antigiardial activity against metronidazole-resistant Giardia lamblia isolate 71... 19480409
Giardia intestinalis EC50 = 316.0 nM 6.5 Antigiardial activity against Giardia lamblia trophozoites isolates after 2 days... 19480409
Giardia intestinalis EC50 = 316.23 nM 6.5 Antigiardial activity against Giardia lamblia trophozoites isolates after 2 days... 19480409
Giardia intestinalis EC50 = 512.86 nM 6.29 Antigiardial activity against metronidazole-resistant Giardia lamblia isolate 10... 19480409
Giardia intestinalis EC50 = 3090.3 nM 5.51 Antigiardial activity against metronidazole-sensitive Giardia lamblia isolate 10... 19480409
Giardia intestinalis EC50 = 5128.61 nM 5.29 Antigiardial activity against metronidazole-sensitive Giardia lamblia isolate 71... 19480409

Literature References

PubMed DOI Target Context # Activities
19480409 10.1021/jm900356n Giardia intestinalis 8
19480409 10.1021/jm900356n HeLa 1
19480409 10.1021/jm900356n ADMET 1

Data from ChEMBL 36 via Core Engine