Compound Detail
CHEMBL1916340
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O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCCOP(=O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL1916340 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJXBLUZDTDSCBC-ZZGUJYOASA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
825.5
MW (Da)
-0.94
ALogP
14
HBA
12
HBD
366.7
PSA (Ų)
0.04
QED
3
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytohesin-3 CHEMBL1914274 | Kd | 6.85 | 6.685 | 140.0 | 2 |
| 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-1 CHEMBL3727 | Kd | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytohesin-3 | Kd | = | 140.0 | nM | 6.85 | Binding affinity to recombinant rat brain Grp1 PH domain (amino acids 1 to 120) ... | 21996606 |
| 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-1 | Kd | = | 250.0 | nM | 6.6 | Binding affinity to PLCdelta1 PH domain | 21996606 |
| Cytohesin-3 | Kd | = | 300.0 | nM | 6.52 | Binding affinity to recombinant rat brain Grp1 PH domain (amino acids 1 to 120) ... | 21996606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21996606 | 10.1016/j.bmc.2011.09.035 | Cytohesin-3 | 2 |
| 21996606 | 10.1016/j.bmc.2011.09.035 | 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-1 | 2 |
Data from ChEMBL 36 via Core Engine