Compound Detail
CHEMBL135115
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Basic Information
| ChEMBL ID | CHEMBL135115 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBNTWDUNCHRWMT-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
330.2
MW (Da)
4.67
ALogP
2
HBA
1
HBD
33.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.05
EC50 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 7.05 | 7.035 | 90.0 | 2 |
| Aromatase CHEMBL1978 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Aromatase CHEMBL3859 | EC50 | 6.82 | 6.82 | 150.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.31 | 4.31 | 49000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 90.0 | nM | 7.05 | DNDI: Inhibition of Chagas Disease parasite Trypanosoma cruzi (Tulahuen LacZ, Cl... | - |
| Trypanosoma cruzi | IC50 | = | 95.0 | nM | 7.02 | Antitrypanosomal activity against trypomastigotes of Trypanosoma cruzi Tulahuen ... | 22536986 |
| Aromatase | EC50 | = | 150.0 | nM | 6.82 | In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization... | 2296032 |
| Aromatase | IC50 | = | 149.97 | nM | 6.82 | Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo... | 28622580 |
| L6 | IC50 | = | 49040.0 | nM | 4.31 | DNDI: Cytotoxicity against L-6 rat myoblasts from skeletal muscle cells | - |
| L6 | IC50 | = | 49000.0 | nM | 4.31 | Cytotoxicity against rat L6 cells after 72 hrs by Alamar Blue assay | 22536986 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL1862790 | Trypanosoma cruzi | 2 |
| 2296032 | 10.1021/jm00163a065 | Aromatase | 1 |
| - | 10.6019/CHEMBL1862790 | L6 | 1 |
| 22536986 | 10.1021/jm2015809 | Trypanosoma cruzi | 1 |
| 22536986 | 10.1021/jm2015809 | L6 | 1 |
| 28622580 | 10.1016/j.ejmech.2017.05.041 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine