Compound Detail
CHEMBL5189687
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Basic Information
| ChEMBL ID | CHEMBL5189687 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTIMUTHHZPKOSE-UHFFFAOYSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
492.7
MW (Da)
4.11
ALogP
8
HBA
1
HBD
66.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.52
Kd 1 meas. best 6.45
Ki 1 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| THP-1 CHEMBL614245 | IC50 | 6.52 | 6.3533 | 300.0 | 3 |
| LSD1/CoREST complex CHEMBL3137262 | Kd | 6.45 | 6.45 | 356.0 | 1 |
| LSD1/CoREST complex CHEMBL3137262 | Ki | 6.25 | 6.25 | 569.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.62 | 5.62 | 2380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| THP-1 | IC50 | = | 300.0 | nM | 6.52 | Antiproliferative activity against human THP-1 cells assessed as inhibition of c... | 35525212 |
| LSD1/CoREST complex | Kd | = | 356.0 | nM | 6.45 | Binding affinity to human LSD1/CoREST assessed as dissociation constant by compe... | 35525212 |
| THP-1 | IC50 | = | 430.0 | nM | 6.37 | Antiproliferative activity against human THP-1 cells assessed as inhibition of c... | 35525212 |
| LSD1/CoREST complex | Ki | = | 569.0 | nM | 6.25 | Inhibition of human LSD1/CoREST using histone H3 peptide as substrate by fluores... | 35525212 |
| THP-1 | IC50 | = | 670.0 | nM | 6.17 | Antiproliferative activity against human THP-1 cells assessed as inhibition of c... | 35525212 |
| MDA-MB-231 | IC50 | = | 2380.0 | nM | 5.62 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 35525212 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35525212 | 10.1016/j.ejmech.2022.114410 | THP-1 | 3 |
| 35525212 | 10.1016/j.ejmech.2022.114410 | LSD1/CoREST complex | 2 |
| 35525212 | 10.1016/j.ejmech.2022.114410 | Histone-lysine N-methyltransferase EHMT2 | 1 |
| 35525212 | 10.1016/j.ejmech.2022.114410 | MV4-11 | 1 |
| 35525212 | 10.1016/j.ejmech.2022.114410 | Lysine-specific histone demethylase 1A | 1 |
| 35525212 | 10.1016/j.ejmech.2022.114410 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine