Compound Detail
CHEMBL1966501
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Basic Information
| ChEMBL ID | CHEMBL1966501 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKCNOGUUCKOMBY-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
379.4
MW (Da)
4.11
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.3
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 6.48 | 6.48 | 333.0 | 1 |
| Activated CDC42 kinase 1 CHEMBL4599 | Ki | 6.3 | 6.3 | 501.2 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | Ki | 5.6 | 5.6 | 2511.9 | 1 |
| Cyclin-dependent kinase 7 CHEMBL3055 | Ki | 5.6 | 5.6 | 2511.9 | 1 |
| Serine/threonine-protein kinase D3 CHEMBL2595 | Ki | 5.5 | 5.5 | 3162.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 5 | IC50 | = | 1.0 | nM | 9.0 | Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK ce... | 26509640 |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 333.0 | nM | 6.48 | Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cell membran... | 26509640 |
| Activated CDC42 kinase 1 | Ki | = | 501.19 | nM | 6.3 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... | - |
| Tyrosine-protein kinase JAK3 | Ki | = | 2511.89 | nM | 5.6 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... | - |
| Cyclin-dependent kinase 7 | Ki | = | 2511.89 | nM | 5.6 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... | - |
| Serine/threonine-protein kinase D3 | Ki | = | 3162.28 | nM | 5.5 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26509640 | 10.1021/acs.jmedchem.5b00928 | Sphingosine 1-phosphate receptor 5 | 1 |
| 26509640 | 10.1021/acs.jmedchem.5b00928 | Sphingosine 1-phosphate receptor 1 | 1 |
| 26509640 | 10.1021/acs.jmedchem.5b00928 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine