Compound Detail
CHEMBL2092789
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Basic Information
| ChEMBL ID | CHEMBL2092789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRMXWUNPEUYSHV-AFDMUZHHSA-N |
5
Targets
5
Activities
2
Assay Types
1
PK Parameters
10
Publications
0
Known Names
Molecular Properties
342.1
MW (Da)
-0.06
ALogP
8
HBA
3
HBD
119.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.38
Ki 1 meas. best 6.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosylhomocysteinase CHEMBL2664 | Ki | 6.87 | 6.87 | 134.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.25 | 4.25 | 56000.0 | 1 |
| MOLT-4 CHEMBL614177 | IC50 | 4.25 | 4.25 | 56000.0 | 1 |
| FM3A CHEMBL614297 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.8883 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosylhomocysteinase | Ki | = | 134.0 | nM | 6.87 | Tested for kinetic constant for the inhibition of recombinant human placental S-... | 7932585 |
| L1210 | IC50 | = | 42000.0 | nM | 4.38 | Tested for in vitro cytostatic activity against murine leukemia L1210 | 7932585 |
| MOLT-4 | IC50 | = | 56000.0 | nM | 4.25 | Tested for in vitro cytostatic activity against Human lymphoblast Molt-4 (Clone8... | 7932585 |
| CCRF-CEM | IC50 | = | 56000.0 | nM | 4.25 | Tested for in vitro cytostatic activity against CEM cells | 7932585 |
| FM3A | IC50 | = | 60000.0 | nM | 4.22 | 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 |
| 7932585 | 10.1021/jm00047a015 | Vero | 6 |
| 7932585 | 10.1021/jm00047a015 | E6SM | 5 |
| 7932585 | 10.1021/jm00047a015 | HeLa | 3 |
| 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 |
Data from ChEMBL 36 via Core Engine