Compound Detail
CHEMBL99636
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Basic Information
| ChEMBL ID | CHEMBL99636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKCWNEVAXQCMGP-YFKPBYRVSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
188.2
MW (Da)
-1.00
ALogP
3
HBA
4
HBD
116.4
PSA (Ų)
0.33
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL3464 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 3 | IC50 | = | 5900.0 | nM | 5.23 | Inhibitory activity against human Endothelial nitric oxide synthase | 8576908 |
| Nitric oxide synthase 1 | IC50 | = | 10000.0 | nM | 5.0 | Inhibitory activity against human Neuronal nitric oxide synthase | 8576908 |
| Nitric oxide synthase, inducible | IC50 | = | 14000.0 | nM | 4.85 | Inhibitory activity against human inducible nitric oxide synthase | 8576908 |
| Nitric oxide synthase, inducible | IC50 | = | 25000.0 | nM | 4.6 | Compound was evaluated for inhibitory activity against iNOS obtained from RAW 26... | 9873655 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8576908 | 10.1021/jm950766n | Unchecked | 2 |
| 7512141 | 10.1021/jm00033a004 | Nitric oxide synthase 1 | 2 |
| 7512141 | 10.1021/jm00033a004 | Nitric oxide synthase, inducible | 2 |
| 18083522 | 10.1016/j.bmc.2007.11.066 | ADMET | 2 |
| 8576908 | 10.1021/jm950766n | Nitric oxide synthase, inducible | 1 |
| 8576908 | 10.1021/jm950766n | Nitric oxide synthase 3 | 1 |
| 8576908 | 10.1021/jm950766n | Nitric oxide synthase 1 | 1 |
| 9873655 | 10.1016/s0960-894x(98)00532-0 | Nitric oxide synthase, inducible | 1 |
| 18083522 | 10.1016/j.bmc.2007.11.066 | N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 | 1 |
| 18083522 | 10.1016/j.bmc.2007.11.066 | Nitric oxide synthase 3 | 1 |
| 18083522 | 10.1016/j.bmc.2007.11.066 | Nitric oxide synthase, inducible | 1 |
| 18083522 | 10.1016/j.bmc.2007.11.066 | Nitric oxide synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine