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Compound Detail

CHEMBL48886

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O=C1C=CC(=O)C1=C/C=C/c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL48886
Phase Preclinical
Structure Type MOL
InChI Key GUDSEMWIKBPDPM-QPJJXVBHSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

210.2
MW (Da)
2.33
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.55
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 C14H10O2
MW 210.23
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.31

Activity Summary

IC50 6 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.36 5.36 4400.0 1
Trichophyton mentagrophytes
CHEMBL613162
 IC50 5.11 4.655 7810.0 2
Chymase
CHEMBL4068
 IC50 4.92 4.92 12000.0 1
Aspergillus fumigatus
CHEMBL363
 IC50 4.5 4.5 31250.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 4400.0 nM 5.36 Cytostatic activity against human CCRF-CEM cells after 72 hrs by XTT assay 21903391
Trichophyton mentagrophytes IC50 = 7810.0 nM 5.11 Antifungal activity against Trichophyton mentagrophytes 445 after 72 hrs by micr... 21903391
Chymase IC50 = 12000.0 nM 4.92 Compound was evaluated for its inhibitory activity against human Serine protease... 11425540
Aspergillus fumigatus IC50 = 31250.0 nM 4.5 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
Trichophyton mentagrophytes IC50 = 62500.0 nM 4.2 Antifungal activity against Trichophyton mentagrophytes 445 after 120 hrs by mic... 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 Lichtheimia corymbifera 2
21903391 10.1016/j.bmcl.2011.08.059 ADMET 2
21903391 10.1016/j.bmcl.2011.08.059 Trichophyton mentagrophytes 2
21903391 10.1016/j.bmcl.2011.08.059 Aspergillus fumigatus 2
21903391 10.1016/j.bmcl.2011.08.059 Trichosporon asahii 2
21903391 10.1016/j.bmcl.2011.08.059 Clavispora lusitaniae 2
21903391 10.1016/j.bmcl.2011.08.059 Nakaseomyces glabratus 2
21903391 10.1016/j.bmcl.2011.08.059 Candida tropicalis 2
21903391 10.1016/j.bmcl.2011.08.059 Candida parapsilosis 2
11425540 10.1016/s0960-894x(01)00265-7 Chymase 1
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
21903391 10.1016/j.bmcl.2011.08.059 HEK293 1
1255669 10.1021/jm00225a022 Sarcoma-180 1

Data from ChEMBL 36 via Core Engine