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Compound Detail

CHEMBL1835083

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CN(C)c1ccc(C=C2C(=O)C=CC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1835083
Phase Preclinical
Structure Type MOL
InChI Key CUMOQVQEPCHMJJ-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

227.3
MW (Da)
1.84
ALogP
3
HBA
0
HBD
37.4
PSA (Ų)
0.57
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 C14H13NO2
MW 227.26
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.33

Activity Summary

IC50 6 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trichophyton mentagrophytes
CHEMBL613162
 IC50 6.01 6.01 980.0 2
ADMET
CHEMBL612558
 IC50 5.89 5.89 1300.0 1
CCRF-CEM
CHEMBL382
 IC50 5.37 5.37 4300.0 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 = 980.0 nM 6.01 Antifungal activity against Trichophyton mentagrophytes 445 after 72 hrs by micr... 21903391
Trichophyton mentagrophytes IC50 = 980.0 nM 6.01 Antifungal activity against Trichophyton mentagrophytes 445 after 120 hrs by mic... 21903391
ADMET IC50 = 1300.0 nM 5.89 Cytostatic activity against human COLO201 cells after 72 hrs by XTT assay 21903391
CCRF-CEM IC50 = 4300.0 nM 5.37 Cytostatic activity against human CCRF-CEM cells after 72 hrs by XTT assay 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