Compound Detail
CHEMBL3128246
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Basic Information
| ChEMBL ID | CHEMBL3128246 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWYJTZOFPFOVAE-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
459.6
MW (Da)
6.02
ALogP
5
HBA
5
HBD
83.8
PSA (Ų)
0.12
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.89
Ki 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3048 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| A-375 CHEMBL613859 | EC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL3464 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4802 | Ki | 5.57 | 5.57 | 2700.0 | 1 |
| ADMET CHEMBL612558 | EC50 | 5.1 | 5.1 | 7900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 5.0 | nM | 8.3 | Inhibition of recombinant rat nNOS overexpressed in Escherichia coli using L-arg... | 24447275 |
| A-375 | EC50 | = | 1300.0 | nM | 5.89 | Cytotoxicity against human A375 cells assessed as growth inhibition by MTT assay | 24447275 |
| Nitric oxide synthase, inducible | Ki | = | 1700.0 | nM | 5.77 | Inhibition of recombinant mouse iNOS overexpressed in Escherichia coli using L-a... | 24447275 |
| NON-PROTEIN TARGET | EC50 | = | 2700.0 | nM | 5.57 | Cytotoxicity against human WM3211 cells assessed as growth inhibition by MTT ass... | 24447275 |
| Nitric oxide synthase 3 | Ki | = | 2700.0 | nM | 5.57 | Inhibition of recombinant bovine eNOS overexpressed in Escherichia coli using L-... | 24447275 |
| ADMET | EC50 | = | 7900.0 | nM | 5.1 | Cytotoxicity against primary fibroblasts (unknown origin) assessed as growth inh... | 24447275 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24447275 | 10.1021/jm401252e | Unchecked | 2 |
| 24447275 | 10.1021/jm401252e | ADMET | 1 |
| 24447275 | 10.1021/jm401252e | A-375 | 1 |
| 24447275 | 10.1021/jm401252e | NON-PROTEIN TARGET | 1 |
| 24447275 | 10.1021/jm401252e | Nitric oxide synthase 3 | 1 |
| 24447275 | 10.1021/jm401252e | Nitric oxide synthase, inducible | 1 |
| 24447275 | 10.1021/jm401252e | Nitric oxide synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine