Compound Detail
CHEMBL604208
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Basic Information
| ChEMBL ID | CHEMBL604208 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUULTITVEOMAQD-YNJARDAQSA-N |
7
Targets
7
Activities
2
Assay Types
1
PK Parameters
13
Publications
0
Known Names
Molecular Properties
261.2
MW (Da)
-1.34
ALogP
8
HBA
3
HBD
119.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.92
Ki 3 meas. best 6.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.76 | 6.76 | 173.0 | 1 |
| P3 purinoceptor CHEMBL612413 | Ki | 6.55 | 6.55 | 280.0 | 1 |
| Adenosylhomocysteinase CHEMBL2664 | Ki | 6.17 | 6.17 | 681.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| MOLT-4 CHEMBL614177 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| FM3A CHEMBL614297 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3633 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 173.0 | nM | 6.76 | Evaluated for time-dependent and irreversible inhibitor of bovine S-adenosyl-L-h... | - |
| P3 purinoceptor | Ki | = | 280.0 | nM | 6.55 | Binding activity was evaluated on P3 purinoceptor-like protein from rat brain me... | 9667957 |
| Adenosylhomocysteinase | Ki | = | 681.0 | nM | 6.17 | Tested for kinetic constant for the inhibition of recombinant human placental S-... | 7932585 |
| L1210 | IC50 | = | 1200.0 | nM | 5.92 | Tested for in vitro cytostatic activity against murine leukemia L1210 | 7932585 |
| CCRF-CEM | IC50 | = | 5700.0 | nM | 5.24 | Tested for in vitro cytostatic activity against CEM cells | 7932585 |
| MOLT-4 | IC50 | = | 10000.0 | nM | 5.0 | Tested for in vitro cytostatic activity against human lymphoblast Molt-4 (Clone8... | 7932585 |
| FM3A | IC50 | = | 20000.0 | nM | 4.7 | Tested for in vitro cytostatic activity against murine mammary carcinoma (FM3A) | 7932585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7932585 | 10.1021/jm00047a015 | Adenosylhomocysteinase | 7 |
| - | 10.1016/0960-894X(95)00270-4 | Influenza B virus | 2 |
| 9667957 | 10.1021/jm9802822 | P3 purinoceptor | 1 |
| 7932585 | 10.1021/jm00047a015 | L1210 | 1 |
| 7932585 | 10.1021/jm00047a015 | FM3A | 1 |
| 7932585 | 10.1021/jm00047a015 | MOLT-4 | 1 |
| 7932585 | 10.1021/jm00047a015 | CCRF-CEM | 1 |
| 7932585 | 10.1021/jm00047a015 | Unchecked | 1 |
| 7932585 | 10.1021/jm00047a015 | ADMET | 1 |
| - | 10.1016/0960-894X(95)00270-4 | Vesicular stomatitis virus | 1 |
| - | 10.1016/0960-894X(95)00270-4 | Human betaherpesvirus 5 | 1 |
| - | 10.1016/0960-894X(95)00270-4 | Influenza A virus | 1 |
| - | 10.1016/0960-894X(95)00270-4 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine