Compound Detail
CHEMBL5170197
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COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL5170197 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKDCWZQOYSBNAE-UHFFFAOYSA-N |
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
554.7
MW (Da)
5.75
ALogP
8
HBA
2
HBD
74.8
PSA (Ų)
0.21
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.06
Ki 2 meas. best 6.84
Kd 1 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LSD1/CoREST complex CHEMBL3137262 | Kd | 7.09 | 7.09 | 81.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 7.06 | 6.9167 | 87.0 | 3 |
| LSD1/CoREST complex CHEMBL3137262 | Ki | 6.84 | 6.84 | 146.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| Histone-lysine N-methyltransferase EHMT2 CHEMBL6032 | Ki | 5.93 | 5.93 | 1180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LSD1/CoREST complex | Kd | = | 81.0 | nM | 7.09 | Binding affinity to human LSD1/CoREST assessed as dissociation constant by compe... | 35525212 |
| THP-1 | IC50 | = | 87.0 | nM | 7.06 | Antiproliferative activity against human THP-1 cells assessed as inhibition of c... | 35525212 |
| THP-1 | IC50 | = | 120.0 | nM | 6.92 | Antiproliferative activity against human THP-1 cells assessed as inhibition of c... | 35525212 |
| LSD1/CoREST complex | Ki | = | 146.0 | nM | 6.84 | Inhibition of human LSD1/CoREST using histone H3 peptide as substrate by fluores... | 35525212 |
| THP-1 | IC50 | = | 170.0 | nM | 6.77 | Antiproliferative activity against human THP-1 cells assessed as inhibition of c... | 35525212 |
| MDA-MB-231 | IC50 | = | 290.0 | nM | 6.54 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 35525212 |
| Histone-lysine N-methyltransferase EHMT2 | Ki | = | 1180.0 | nM | 5.93 | Inhibition of G9a (unknown origin) assessed as reduction in substrate methylatio... | 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 | MV4-11 | 3 |
| 35525212 | 10.1016/j.ejmech.2022.114410 | LSD1/CoREST complex | 2 |
| 35525212 | 10.1016/j.ejmech.2022.114410 | Lysine-specific histone demethylase 1A | 2 |
| 35525212 | 10.1016/j.ejmech.2022.114410 | Histone-lysine N-methyltransferase EHMT2 | 1 |
| 35525212 | 10.1016/j.ejmech.2022.114410 | Unchecked | 1 |
| 35525212 | 10.1016/j.ejmech.2022.114410 | MDA-MB-231 | 1 |
| 35525212 | 10.1016/j.ejmech.2022.114410 | HMEC | 1 |
Data from ChEMBL 36 via Core Engine