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Compound Detail

CHEMBL1835075

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O=C1C=CC(=O)C1=C/C=C/c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1835075
Phase Preclinical
Structure Type MOL
InChI Key RETWOLJOJDNDRN-OWOJBTEDSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

244.7
MW (Da)
2.99
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9ClO2
MW 244.68
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.02

Activity Summary

IC50 4 meas. best 4.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aspergillus fumigatus
CHEMBL363
 IC50 4.2 4.2 62500.0 1
Trichophyton mentagrophytes
CHEMBL613162
 IC50 4.2 4.2 62500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aspergillus fumigatus IC50 = 62500.0 nM 4.2 Antifungal activity against Aspergillus fumigatus 231 after 24 hrs by microdilut... 21903391
Trichophyton mentagrophytes IC50 = 62500.0 nM 4.2 Antifungal activity against Trichophyton mentagrophytes 445 after 72 hrs by micr... 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