Compound Detail
CHEMBL4570122
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CC1(C)C(N)=Nc2cc(OCCCN3Cc4ccc(OCCc5cn(CCC(=O)N6CCC(CCN7CCCC7)CC6)nn5)cc4C3)c(OCC3CC3)cc21
Basic Information
| ChEMBL ID | CHEMBL4570122 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCUIREVJZISDCV-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
753.0
MW (Da)
5.87
ALogP
11
HBA
1
HBD
123.6
PSA (Ų)
0.16
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.0
IC50 1 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Spindlin-1 CHEMBL4523509 | Kd | 8.0 | 7.57 | 10.1 | 2 |
| Spindlin-1 CHEMBL4523509 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Spindlin-1 | Kd | = | 10.1 | nM | 8.0 | Binding affinity to recombinant human His-tagged SPIN1 (49 to 262 residues) expr... | 31550156 |
| Spindlin-1 | IC50 | = | 59.0 | nM | 7.23 | Displacement of trimethylated biotinylated histone H3 peptide from recombinant h... | 31550156 |
| Spindlin-1 | Kd | = | 72.0 | nM | 7.14 | Binding affinity to human His-tagged SPIN1 (21 to 262 residues) expressed in Esc... | 31550156 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31550156 | 10.1021/acs.jmedchem.9b00562 | Spindlin-1 | 4 |
Data from ChEMBL 36 via Core Engine