Compound Detail
CHEMBL93280
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cn1c(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)nc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL93280 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBHAURHGCAJBCN-HXUWFJFHSA-N |
1
Targets
3
Activities
1
Assay Types
8
PK Parameters
7
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
3.02
ALogP
8
HBA
3
HBD
133.0
PSA (Ų)
0.27
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine deaminase CHEMBL1910 | Ki | 8.11 | 8.11 | 7.7 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 100.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 35.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 97.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 123.0 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 200.17 | nM | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| F | - | % | Canis lupus familiaris |
| T1/2 | - | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine deaminase | Ki | = | 7.7 | nM | 8.11 | Binding affinity towards adenosine deaminase | 15214773 |
| Adenosine deaminase | Ki | = | 7.7 | nM | 8.11 | In vitro binding affinity towards human adenosine deaminase (ADA) | 15139750 |
| Adenosine deaminase | Ki | = | 7.7 | nM | 8.11 | Inhibition of human adenosine deaminase (ADA) | 15239652 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15139750 | 10.1021/jm0499559 | Rattus norvegicus | 5 |
| 15139750 | 10.1021/jm0499559 | Canis familiaris | 2 |
| 15214773 | 10.1021/jm040031v | Adenosine deaminase | 1 |
| 15139750 | 10.1021/jm0499559 | Adenosine deaminase | 1 |
| 15139750 | 10.1021/jm0499559 | No relevant target | 1 |
| 15139750 | 10.1021/jm0499559 | ADMET | 1 |
| 15239652 | 10.1021/jm0306374 | Adenosine deaminase | 1 |
Data from ChEMBL 36 via Core Engine