Compound Detail
CHEMBL507264
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Basic Information
| ChEMBL ID | CHEMBL507264 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MODBYAQUXXEFRM-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
3
PK Parameters
19
Publications
0
Known Names
Molecular Properties
240.3
MW (Da)
3.21
ALogP
2
HBA
1
HBD
42.0
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 5 meas. best 6.36
EC50 1 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sterol 14-alpha demethylase CHEMBL1075110 | Kd | 6.36 | 6.36 | 440.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 6.19 | 6.19 | 650.0 | 1 |
| Sterol 14alpha-demethylase CHEMBL5090 | Kd | 5.3 | 5.005 | 5000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | Homo sapiens |
| t1/2 | - | - | Rattus norvegicus |
| t1/2 | - | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sterol 14-alpha demethylase | Kd | = | 440.0 | nM | 6.36 | Binding affinity to Trypanosoma cruzi CYP51 expressed in Escherichia coli by spe... | 19354253 |
| Trypanosoma cruzi | EC50 | = | 650.0 | nM | 6.19 | Antitrypanosomal activity against Trypanosoma cruzi amastigotes infected in mous... | 25101801 |
| Sterol 14alpha-demethylase | Kd | = | 5000.0 | nM | 5.3 | Binding affinity to Mycobacterium tuberculosis His4-tagged recombinant CYP51 inh... | 17846131 |
| Sterol 14alpha-demethylase | Kd | = | 19500.0 | nM | 4.71 | Binding affinity to Mycobacterium tuberculosis His4-tagged recombinant CYP51 F78... | 17846131 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25101801 | 10.1021/jm500448u | ADMET | 4 |
| 25101801 | 10.1021/jm500448u | Trypanosoma cruzi | 4 |
| 25101801 | 10.1021/jm500448u | Liver | 3 |
| 17846131 | 10.1128/aac.00311-07 | Mycobacterium tuberculosis | 2 |
| 17846131 | 10.1128/aac.00311-07 | Unchecked | 2 |
| 17846131 | 10.1128/aac.00311-07 | Sterol 14alpha-demethylase | 2 |
| 19354253 | 10.1021/jm801643b | Sterol 14-alpha demethylase | 2 |
| 25101801 | 10.1021/jm500448u | Liver microsome | 2 |
| 25101801 | 10.1021/jm500448u | Heart | 2 |
| 25101801 | 10.1021/jm500448u | Lung | 2 |
| 25101801 | 10.1021/jm500448u | Intestine | 2 |
| 25101801 | 10.1021/jm500448u | Sterol 14-alpha demethylase | 1 |
| 25101801 | 10.1021/jm500448u | C2C12 | 1 |
| 25101801 | 10.1021/jm500448u | Cytochrome P450 3A4 | 1 |
| 25101801 | 10.1021/jm500448u | Cytochrome P450 2D6 | 1 |
| 25101801 | 10.1021/jm500448u | Cytochrome P450 2C9 | 1 |
| 25101801 | 10.1021/jm500448u | Cytochrome P450 1A2 | 1 |
| 17846131 | 10.1128/aac.00311-07 | Steroid C26-monooxygenase | 1 |
| 17846131 | 10.1128/aac.00311-07 | Cytochrome P450 130 | 1 |
Data from ChEMBL 36 via Core Engine