Compound Detail
CHEMBL308037
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Basic Information
| ChEMBL ID | CHEMBL308037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWNMDMYGRVHXDR-KQYNXXCUSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
265.2
MW (Da)
-1.77
ALogP
9
HBA
3
HBD
136.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.41
IC50 1 meas. best 4.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosylhomocysteinase CHEMBL2664 | Ki | 7.41 | 7.3967 | 39.0 | 3 |
| Adenosylhomocysteinase CHEMBL3118 | Ki | 7.37 | 7.37 | 43.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.44 | 4.44 | 36610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosylhomocysteinase | Ki | = | 39.0 | nM | 7.41 | concentration dependent inhibition of S-Adenosyl-homocysteine hydrolase was dete... | 9171871 |
| Adenosylhomocysteinase | Ki | = | 39.0 | nM | 7.41 | Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant. | 8863793 |
| Adenosylhomocysteinase | Ki | = | 43.0 | nM | 7.37 | Binding affinity towards purified recombinant human placental S-adenosyl-L-homoc... | 8691429 |
| Adenosylhomocysteinase | Ki | = | 43.0 | nM | 7.37 | Inhibitory activity against recombinant rat liver S-adenosyl-homocysteine hydrol... | 8464042 |
| ADMET | IC50 | = | 36610.0 | nM | 4.44 | Cytotoxicity against mouse L1210/0 cells after 48 hrs | 17341060 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9171871 | 10.1021/jm960828p | Adenosylhomocysteinase | 7 |
| 9171871 | 10.1021/jm960828p | Vero | 5 |
| 8464042 | 10.1021/jm00059a013 | Adenosylhomocysteinase | 3 |
| 8863793 | 10.1021/jm960313y | Adenosylhomocysteinase | 3 |
| 9171871 | 10.1021/jm960828p | Human alphaherpesvirus 1 | 3 |
| 8691429 | 10.1021/jm950916u | Adenosylhomocysteinase | 2 |
| 9171871 | 10.1021/jm960828p | Human betaherpesvirus 5 | 2 |
| 9171871 | 10.1021/jm960828p | E6SM | 1 |
| 17341060 | 10.1021/jm061445m | ADMET | 1 |
| 8691429 | 10.1021/jm950916u | Unchecked | 1 |
| 9171871 | 10.1021/jm960828p | Unchecked | 1 |
| 9171871 | 10.1021/jm960828p | HEL | 1 |
| 9171871 | 10.1021/jm960828p | Vaccinia virus | 1 |
| 9171871 | 10.1021/jm960828p | Human alphaherpesvirus 2 | 1 |
| 9171871 | 10.1021/jm960828p | CCRF-CEM | 1 |
| 9171871 | 10.1021/jm960828p | MOLT-4 | 1 |
| 9171871 | 10.1021/jm960828p | FM3A | 1 |
| 9171871 | 10.1021/jm960828p | L1210 | 1 |
Data from ChEMBL 36 via Core Engine