Compound Detail
CHEMBL1615434
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O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL1615434 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SNKFFCBZYFGCQN-VWUOOIFGSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
718.6
MW (Da)
3.33
ALogP
14
HBA
9
HBD
278.0
PSA (Ų)
0.06
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.96
Ki 1 meas. best 4.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 6.96 | 6.96 | 110.0 | 2 |
| Short transient receptor potential channel 5 CHEMBL1250411 | IC50 | 5.86 | 5.86 | 1370.0 | 1 |
| P2Y purinoceptor 12 CHEMBL2001 | Ki | 4.44 | 4.44 | 36400.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.26 | 4.26 | 54980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A | IC50 | = | 110.0 | nM | 6.96 | Inhibition of LSD1 (unknown origin) by Spectra Max Paradigm Microplate Reader an... | 33581557 |
| Lysine-specific histone demethylase 1A | IC50 | = | 110.0 | nM | 6.96 | Inhibition of LSD1 (unknown origin) by microplate reader method | 35820351 |
| Short transient receptor potential channel 5 | IC50 | = | 1370.0 | nM | 5.86 | Antagonist activity at human TRPC5 expressed in HEK293 cells assessed as inhibit... | 38761789 |
| P2Y purinoceptor 12 | Ki | = | 36400.0 | nM | 4.44 | Displacement of [3H]2MeSADP from human P2Y12 expressed in U2OS cell membranes in... | 34731765 |
| MDA-MB-231 | IC50 | = | 54980.0 | nM | 4.26 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 33581557 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36948129 | 10.1016/j.ejmech.2023.115273 | SH-SY5Y | 2 |
| 33581557 | 10.1016/j.ejmech.2021.113254 | Lysine-specific histone demethylase 1A | 1 |
| 33581557 | 10.1016/j.ejmech.2021.113254 | MDA-MB-231 | 1 |
| 35820351 | 10.1016/j.ejmech.2022.114564 | Lysine-specific histone demethylase 1A | 1 |
| 34731765 | 10.1016/j.ejmech.2021.113924 | P2Y purinoceptor 12 | 1 |
| 38761789 | 10.1016/j.ejmech.2024.116502 | Short transient receptor potential channel 5 | 1 |
Data from ChEMBL 36 via Core Engine