Compound Detail
CHEMBL5428732
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Cc1cc(C)cc(-c2cc3[nH]cc(C(=O)N4CCC(N)CC4)c3cc2-c2ccc(C#N)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL5428732 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMDNEOBUTJCILK-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
448.6
MW (Da)
5.55
ALogP
3
HBA
2
HBD
85.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 7.21 | 7.21 | 61.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| THLE-2 CHEMBL4296500 | IC50 | 4.93 | 4.93 | 11800.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.87 | 4.87 | 13600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific histone demethylase 1A | IC50 | = | 61.0 | nM | 7.21 | Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based f... | 35732082 |
| A549 | IC50 | = | 5300.0 | nM | 5.28 | Antiproliferative activity against human A549 cells assessed as inhibition of ce... | 35732082 |
| MCF7 | IC50 | = | 7000.0 | nM | 5.16 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 35732082 |
| MGC-803 | IC50 | = | 8800.0 | nM | 5.06 | Antiproliferative activity against human MGC-803 cells assessed as inhibition of... | 35732082 |
| HeLa | IC50 | = | 10000.0 | nM | 5.0 | Antiproliferative activity against human HeLa cells assessed as inhibition of ce... | 35732082 |
| THLE-2 | IC50 | = | 11800.0 | nM | 4.93 | Antiproliferative activity against human THLE-2 cells assessed as inhibition of ... | 35732082 |
| NCI-H460 | IC50 | = | 13600.0 | nM | 4.87 | Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... | 35732082 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35732082 | 10.1016/j.ejmech.2022.114523 | Lysine-specific histone demethylase 1A | 1 |
| 35732082 | 10.1016/j.ejmech.2022.114523 | THLE-2 | 1 |
| 35732082 | 10.1016/j.ejmech.2022.114523 | A549 | 1 |
| 35732082 | 10.1016/j.ejmech.2022.114523 | NCI-H460 | 1 |
| 35732082 | 10.1016/j.ejmech.2022.114523 | HeLa | 1 |
| 35732082 | 10.1016/j.ejmech.2022.114523 | MCF7 | 1 |
| 35732082 | 10.1016/j.ejmech.2022.114523 | MGC-803 | 1 |
Data from ChEMBL 36 via Core Engine