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Compound Detail

CHEMBL2376690

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Oc1ccccc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2376690
Phase Preclinical
Structure Type MOL
InChI Key RMICSEYOBOALHT-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
5.54
ALogP
1
HBA
3
HBD
51.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18N2O
MW 338.41
Aromatic Rings 5
Heavy Atoms 26
NP-Likeness 0.08

Activity Summary

IC50 5 meas. best 4.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cryptococcus neoformans
CHEMBL365
 IC50 4.83 4.83 14640.0 1
Staphylococcus aureus
CHEMBL352
 IC50 4.76 4.6 17190.0 2
Leishmania donovani
CHEMBL367
 IC50 4.39 4.205 41150.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cryptococcus neoformans IC50 = 14640.0 nM 4.83 Antifungal activity against Cryptococcus neoformans ATCC 90113 by CLSI method 23517732
Staphylococcus aureus IC50 = 17190.0 nM 4.76 Antibacterial activity against Staphylococcus aureus ATCC 29213 by CLSI method 23517732
Staphylococcus aureus IC50 = 36200.0 nM 4.44 Antibacterial activity against methicillin-resistant Staphylococcus aureus ATCC ... 23517732
Leishmania donovani IC50 = 41150.0 nM 4.39 Antileishmanial activity against promastigote of Leishmania donovani after 72 hr... 23517732
Leishmania donovani IC50 = 95860.0 nM 4.02 Antileishmanial activity against axenic amastigote of Leishmania donovani after ... 23517732

Literature References

PubMed DOI Target Context # Activities
34998904 10.1016/j.bmcl.2022.128525 Candida albicans 6
23517732 10.1016/j.ejmech.2013.02.024 Staphylococcus aureus 6
23517732 10.1016/j.ejmech.2013.02.024 Leishmania donovani 4
23517732 10.1016/j.ejmech.2013.02.024 Mycobacterium intracellulare 3
23517732 10.1016/j.ejmech.2013.02.024 Cryptococcus neoformans 3
- 10.1007/s00044-013-0737-7 NON-PROTEIN TARGET 2
23517732 10.1016/j.ejmech.2013.02.024 Aspergillus fumigatus 1
23517732 10.1016/j.ejmech.2013.02.024 Candida albicans 1
- 10.1007/s00044-013-0737-7 Mycolicibacterium smegmatis 1
- 10.1007/s00044-013-0737-7 Lactococcus lactis 1
- 10.1007/s00044-013-0737-7 Bacillus subtilis 1
- 10.1007/s00044-013-0737-7 Staphylococcus aureus 1
- 10.1007/s00044-013-0737-7 ADMET 1
- 10.1007/s00044-013-0737-7 Escherichia coli 1
- 10.1007/s00044-013-0737-7 Proteus mirabilis 1
- 10.1007/s00044-013-0737-7 Shigella flexneri 1
- 10.1007/s00044-013-0737-7 Pseudomonas aeruginosa 1
23517732 10.1016/j.ejmech.2013.02.024 Vero 1

Data from ChEMBL 36 via Core Engine