Compound Detail
CHEMBL1537489
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CN[C@H]1C[C@H]2O[C@@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
Basic Information
| ChEMBL ID | CHEMBL1537489 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKSZLNNOFSGOKW-VCPDCAFQSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
466.5
MW (Da)
4.35
ALogP
6
HBA
2
HBD
69.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA damage-inducible transcript 3 protein CHEMBL2146304 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 6.74 | 6.74 | 183.0 | 1 |
| X-box-binding protein 1 CHEMBL1741176 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 6.18 | 6.18 | 662.0 | 1 |
| G-protein coupled receptor 55 CHEMBL1075322 | IC50 | 5.5 | 5.5 | 3180.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.25 | 5.25 | 5693.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA damage-inducible transcript 3 protein | IC50 | = | 160.0 | nM | 6.8 | PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... | - |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 183.0 | nM | 6.74 | PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin... | - |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 662.0 | nM | 6.18 | PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C... | - |
| X-box-binding protein 1 | IC50 | = | 660.0 | nM | 6.18 | PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... | - |
| G-protein coupled receptor 55 | IC50 | = | 3180.33 | nM | 5.5 | PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of... | - |
| Unchecked | IC50 | = | 5693.0 | nM | 5.25 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... | - |
Data from ChEMBL 36 via Core Engine