Compound Detail
CHEMBL442896
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Basic Information
| ChEMBL ID | CHEMBL442896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRILJVOCVSUPMA-ZETCQYMHSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
201.3
MW (Da)
0.55
ALogP
3
HBA
4
HBD
99.2
PSA (Ų)
0.27
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.0
IC50 2 meas. best 4.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | Ki | 5.28 | 5.28 | 5300.0 | 1 |
| N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 CHEMBL6036 | Ki | 4.5 | 4.5 | 32000.0 | 2 |
| N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 CHEMBL6036 | IC50 | 4.16 | 4.16 | 70000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 100.0 | nM | 7.0 | Inhibition of human recombinant NOS | 19013076 |
| Nitric oxide synthase 1 | Ki | = | 5300.0 | nM | 5.28 | Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline | 18477512 |
| N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 | Ki | = | 32000.0 | nM | 4.5 | Inhibition of human DDAH1 by plate-reader assay | 19013076 |
| N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 | Ki | = | 32000.0 | nM | 4.5 | Inhibition of human DDAH1 expressed in Escherichia coli BL21 cells assessed as i... | 36063653 |
| N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 | IC50 | = | 70000.0 | nM | 4.16 | Inhibition of human DDAH1 by plate-reader assay | 19013076 |
| N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 | IC50 | = | 70000.0 | nM | 4.16 | Inhibition of human DDAH1 expressed in Escherichia coli BL21 cells measured afte... | 36063653 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19013076 | 10.1016/j.bmc.2008.10.058 | N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 | 3 |
| 19013076 | 10.1016/j.bmc.2008.10.058 | Nitric oxide synthase, inducible | 2 |
| 19013076 | 10.1016/j.bmc.2008.10.058 | Nitric oxide synthase 1 | 2 |
| 19013076 | 10.1016/j.bmc.2008.10.058 | Nitric oxide synthase 3 | 2 |
| 36063653 | 10.1016/j.bmc.2022.116970 | N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 | 2 |
| 19013076 | 10.1016/j.bmc.2008.10.058 | Unchecked | 1 |
| 18477512 | 10.1016/j.bmc.2008.04.036 | Nitric oxide synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine