Compound Detail
CHEMBL5183986
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CCNC(=O)c1noc(-c2cc(-c3cccc(C(C)C)c3)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL5183986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEZRWPZSNISNFG-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
541.6
MW (Da)
5.79
ALogP
7
HBA
3
HBD
108.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 6.32 | 6.32 | 476.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.0919 | mL.min-1.kg-1 | Homo sapiens |
| CL | 0.0827 | mL.min-1.kg-1 | Homo sapiens |
| T1/2 | 0.2517 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 476.0 | nM | 6.32 | Binding affinity to recombinant Candida albicans Hsp90 NBD expressed in Escheric... | 35298171 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35298171 | 10.1021/acs.jmedchem.1c01991 | Candida albicans | 6 |
| 35298171 | 10.1021/acs.jmedchem.1c01991 | ADMET | 4 |
| 35298171 | 10.1021/acs.jmedchem.1c01991 | Unchecked | 1 |
| 35298171 | 10.1021/acs.jmedchem.1c01991 | Heat shock protein HSP90 | 1 |
Data from ChEMBL 36 via Core Engine