Compound Detail
CHEMBL194859
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Basic Information
| ChEMBL ID | CHEMBL194859 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RXNYJUSEXLAVNQ-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
214.2
MW (Da)
2.33
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.51
Kd 2 meas. best 4.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol 14alpha-demethylase CHEMBL5090 | Kd | 4.55 | 4.55 | 28000.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sterol 14alpha-demethylase | Kd | = | 28000.0 | nM | 4.55 | Binding affinity to Mycobacterium tuberculosis His4-tagged recombinant CYP51 sub... | 17846131 |
| Estrogen receptor | IC50 | = | 31000.0 | nM | 4.51 | Competitive Binding Assay: Competitive binding assays were performed by incubati... | - |
| Estrogen receptor beta | IC50 | = | 32000.0 | nM | 4.5 | Competitive Binding Assay: Competitive binding assays were performed by incubati... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17846131 | 10.1128/aac.00311-07 | Sterol 14alpha-demethylase | 2 |
| 17846131 | 10.1128/aac.00311-07 | Mycobacterium tuberculosis | 2 |
| 19640715 | 10.1016/j.bmcl.2009.07.082 | Unchecked | 2 |
| 16134935 | 10.1021/jm050403f | Androgen receptor | 1 |
| 17208445 | 10.1016/j.bmc.2006.12.009 | Mycolicibacterium smegmatis | 1 |
| 17208445 | 10.1016/j.bmc.2006.12.009 | Mycobacterium tuberculosis | 1 |
| 18950148 | 10.1021/jm800825n | Unchecked | 1 |
| 17846131 | 10.1128/aac.00311-07 | Steroid C26-monooxygenase | 1 |
| 17846131 | 10.1128/aac.00311-07 | Cytochrome P450 130 | 1 |
| 23643898 | 10.1016/j.bmc.2013.04.012 | Unchecked | 1 |
| 23623672 | 10.1016/j.bmc.2013.03.045 | ADMET | 1 |
| 23623672 | 10.1016/j.bmc.2013.03.045 | Leishmania amazonensis | 1 |
Data from ChEMBL 36 via Core Engine