Compound Detail
CHEMBL5435505
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CN1c2ccc(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)C21
Basic Information
| ChEMBL ID | CHEMBL5435505 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CIQNHCUJXLAVPK-UHFFFAOYSA-N |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
568.6
MW (Da)
3.26
ALogP
9
HBA
5
HBD
149.9
PSA (Ų)
0.18
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.4 | 8.4 | 4.0 | 2 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 8.3 | 8.3 | 5.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.64 | 6.64 | 230.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of HDAC1 (unknown origin) | 36549115 |
| Histone deacetylase 1 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of HDAC1 (unknown origin) | 37875056 |
| Histone deacetylase 2 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of HDAC2 (unknown origin) | 36549115 |
| Histone deacetylase 2 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of HDAC2 (unknown origin) | 37875056 |
| HCT-116 | IC50 | = | 230.0 | nM | 6.64 | Antiproliferative activity against human HCT-116 cells | 36549115 |
| HCT-116 | IC50 | = | 230.0 | nM | 6.64 | Antiproliferative activity against human HCT-116 cells | 37875056 |
| A549 | IC50 | = | 230.0 | nM | 6.64 | Antiproliferative activity against human A549 cells | 37875056 |
| MCF7 | IC50 | = | 230.0 | nM | 6.64 | Antiproliferative activity against human MCF7 cells | 37875056 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36549115 | 10.1016/j.ejmech.2022.115031 | HCT-116 | 1 |
| 36549115 | 10.1016/j.ejmech.2022.115031 | Histone deacetylase 1 | 1 |
| 36549115 | 10.1016/j.ejmech.2022.115031 | Histone deacetylase 2 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | HCT-116 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | A549 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | Histone deacetylase 1 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | MCF7 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | Histone deacetylase 2 | 1 |
Data from ChEMBL 36 via Core Engine