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Compound Detail

CHEMBL1835076

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O=C1C=CC(=O)C1=Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1835076
Phase Preclinical
Structure Type MOL
InChI Key HBMINKZFDAUJGH-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

184.2
MW (Da)
1.78
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H8O2
MW 184.19
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.10

Activity Summary

IC50 7 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trichophyton mentagrophytes
CHEMBL613162
 IC50 5.71 5.56 1950.0 2
CCRF-CEM
CHEMBL382
 IC50 5.58 5.58 2600.0 1
Aspergillus fumigatus
CHEMBL363
 IC50 4.81 4.655 15620.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trichophyton mentagrophytes IC50 = 1950.0 nM 5.71 Antifungal activity against Trichophyton mentagrophytes 445 after 72 hrs by micr... 21903391
CCRF-CEM IC50 = 2600.0 nM 5.58 Cytostatic activity against human CCRF-CEM cells after 72 hrs by XTT assay 21903391
Trichophyton mentagrophytes IC50 = 3900.0 nM 5.41 Antifungal activity against Trichophyton mentagrophytes 445 after 120 hrs by mic... 21903391
Aspergillus fumigatus IC50 = 15620.0 nM 4.81 Antifungal activity against Aspergillus fumigatus 231 after 24 hrs by microdilut... 21903391
Aspergillus fumigatus IC50 = 31250.0 nM 4.5 Antifungal activity against Aspergillus fumigatus 231 after 48 hrs by microdilut... 21903391

Literature References

PubMed DOI Target Context # Activities
21903391 10.1016/j.bmcl.2011.08.059 Candida albicans 4
21903391 10.1016/j.bmcl.2011.08.059 Pichia kudriavzevii 4
21903391 10.1016/j.bmcl.2011.08.059 Candida parapsilosis 2
21903391 10.1016/j.bmcl.2011.08.059 Candida tropicalis 2
21903391 10.1016/j.bmcl.2011.08.059 Nakaseomyces glabratus 2
21903391 10.1016/j.bmcl.2011.08.059 Clavispora lusitaniae 2
21903391 10.1016/j.bmcl.2011.08.059 Trichosporon asahii 2
21903391 10.1016/j.bmcl.2011.08.059 Aspergillus fumigatus 2
21903391 10.1016/j.bmcl.2011.08.059 Lichtheimia corymbifera 2
21903391 10.1016/j.bmcl.2011.08.059 Trichophyton mentagrophytes 2
21903391 10.1016/j.bmcl.2011.08.059 ADMET 2
21903391 10.1016/j.bmcl.2011.08.059 L1210 1
21903391 10.1016/j.bmcl.2011.08.059 HL-60 1
21903391 10.1016/j.bmcl.2011.08.059 HT-29 1
21903391 10.1016/j.bmcl.2011.08.059 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine