Compound Detail
CHEMBL1835086
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Basic Information
| ChEMBL ID | CHEMBL1835086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XECGLLXCIUPDFN-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
234.2
MW (Da)
2.93
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 5.62 | 5.245 | 2400.0 | 2 |
| CCRF-CEM CHEMBL382 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| Trichophyton mentagrophytes CHEMBL613162 | IC50 | 5.11 | 4.96 | 7810.0 | 2 |
| 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 |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 2400.0 | nM | 5.62 | Cytostatic activity against human COLO201 cells after 72 hrs by XTT assay | 21903391 |
| CCRF-CEM | IC50 | = | 3700.0 | nM | 5.43 | 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 |
| ADMET | IC50 | = | 13500.0 | nM | 4.87 | Cytostatic activity against human HeLaS3 cells after 48 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 |
| Trichophyton mentagrophytes | IC50 | = | 15620.0 | nM | 4.81 | Antifungal activity against Trichophyton mentagrophytes 445 after 120 hrs by mic... | 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