Compound Detail
CHEMBL12253
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Basic Information
| ChEMBL ID | CHEMBL12253 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNHPMQBVNXMPDU-UHFFFAOYSA-N |
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
220.2
MW (Da)
1.13
ALogP
4
HBA
2
HBD
87.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 5 meas. best 7.46
IC50 4 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck CHEMBL258 | Kd | 7.46 | 7.46 | 35.0 | 1 |
| Tyrosine-protein kinase Fyn CHEMBL1841 | Kd | 6.82 | 6.82 | 150.0 | 1 |
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 5.31 | 5.17 | 4900.0 | 2 |
| Growth factor receptor-bound protein 2 CHEMBL3663 | Kd | 4.95 | 4.95 | 11300.0 | 1 |
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 4.68 | 4.68 | 20800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck | Kd | = | 35.0 | nM | 7.46 | Dissociation constant for binding to SH2 domain of p56 lck tyrosine kinase | 10072676 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 150.0 | nM | 6.82 | Compound was tested for inhibitory concentration against rat lens aldose reducta... | 3086557 |
| Tyrosine-protein kinase Fyn | Kd | = | 150.0 | nM | 6.82 | Dissociation constant for binding to SH2 domain of Fyn protein kinase | 10072676 |
| Unchecked | Kd | = | 4900.0 | nM | 5.31 | Dissociation constant for binding to SH2 domain of Phospholipase C gamma | 10072676 |
| Unchecked | Kd | = | 9300.0 | nM | 5.03 | Dissociation constant for binding to SH2 domain of Phosphatidylinositol 3-kinase... | 10072676 |
| Growth factor receptor-bound protein 2 | Kd | = | 11300.0 | nM | 4.95 | Dissociation constant for binding to SH2 domain of Growth factor receptor bound ... | 10072676 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 20800.0 | nM | 4.68 | Inhibition human recombinant aldose reductase 1 by spectrophotometric analysis | 20805028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17828251 | 10.1038/nchembio.2007.28 | Oleandomycin glycosyltransferase | 5 |
| 20805028 | 10.1016/j.bmcl.2010.08.038 | Unchecked | 3 |
| 10072676 | 10.1021/jm980663f | Unchecked | 2 |
| 10072676 | 10.1021/jm980663f | Tyrosine-protein kinase Lck | 1 |
| 10072676 | 10.1021/jm980663f | Tyrosine-protein kinase Fyn | 1 |
| 10072676 | 10.1021/jm980663f | Growth factor receptor-bound protein 2 | 1 |
| 3086557 | 10.1021/jm00156a031 | Aldo-keto reductase family 1 member B1 | 1 |
| 20805028 | 10.1016/j.bmcl.2010.08.038 | Aldo-keto reductase family 1 member B1 | 1 |
| 20805028 | 10.1016/j.bmcl.2010.08.038 | Sorbitol dehydrogenase | 1 |
| 24262887 | 10.1016/j.bmc.2013.10.037 | Indoleamine 2,3-dioxygenase 1 | 1 |
| 27810240 | 10.1016/j.bmcl.2016.10.056 | Mus musculus | 1 |
| 33956447 | 10.1021/acs.jnatprod.1c00128 | B16-F10 | 1 |
| 33956447 | 10.1021/acs.jnatprod.1c00128 | HT-29 | 1 |
| 33956447 | 10.1021/acs.jnatprod.1c00128 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine