Compound Detail
CHEMBL223782
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O=C(CC1CN(C(=O)c2ccco2)CCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
Basic Information
| ChEMBL ID | CHEMBL223782 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LODDVTSCZXYADZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
515.5
MW (Da)
2.02
ALogP
10
HBA
1
HBD
127.8
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 9.17 | 9.17 | 0.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 0.67 | nM | 9.17 | Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as in... | 17315988 |
| Unchecked | IC50 | = | 48.0 | nM | 7.32 | Inhibition of vaccinia virus system-induced human NOS expressed in BSC1 cells | 17315988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17315988 | 10.1021/jm061319i | Unchecked | 3 |
| 17315988 | 10.1021/jm061319i | Nitric oxide synthase, inducible | 2 |
Data from ChEMBL 36 via Core Engine