Compound Detail
CHEMBL4745909
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C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)c(N5CCN(C(=O)[C@@H]6CCCN6C(=O)c6ccc7ccccc7n6)CC5)cc4[C@H]3CC[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL4745909 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYTFTWQIQIKXSP-TZHZRQLCSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
674.8
MW (Da)
5.33
ALogP
7
HBA
1
HBD
103.3
PSA (Ų)
0.23
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| T47D CHEMBL614361 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| LAPC4 CHEMBL613292 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| OVCAR-3 CHEMBL614213 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| T47D | IC50 | = | 400.0 | nM | 6.4 | Antiproliferative activity against human T47D cells assessed as reduction in cel... | 31893547 |
| LAPC4 | IC50 | = | 500.0 | nM | 6.3 | Antiproliferative activity against human LAPC4 cells assessed as reduction in ce... | 31893547 |
| LNCaP | IC50 | = | 800.0 | nM | 6.1 | Antiproliferative activity against human LNCaP cells assessed as reduction in ce... | 31893547 |
| PC-3 | IC50 | = | 1400.0 | nM | 5.85 | Antiproliferative activity against human PC-3 cells assessed as reduction in cel... | 31893547 |
| MCF7 | IC50 | = | 1400.0 | nM | 5.85 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 31893547 |
| PANC-1 | IC50 | = | 2800.0 | nM | 5.55 | Antiproliferative activity against human PANC-1 cells assessed as reduction in c... | 31893547 |
| OVCAR-3 | IC50 | = | 3900.0 | nM | 5.41 | Antiproliferative activity against human OVCAR-3 cells assessed as reduction in ... | 31893547 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31893547 | 10.1016/j.ejmech.2019.111990 | LAPC4 | 2 |
| 31893547 | 10.1016/j.ejmech.2019.111990 | T47D | 2 |
| 31893547 | 10.1016/j.ejmech.2019.111990 | MCF7 | 2 |
| 31893547 | 10.1016/j.ejmech.2019.111990 | PANC-1 | 2 |
| 31893547 | 10.1016/j.ejmech.2019.111990 | OVCAR-3 | 2 |
| 31893547 | 10.1016/j.ejmech.2019.111990 | BXPC-3 | 1 |
| 31893547 | 10.1016/j.ejmech.2019.111990 | Hs 766 | 1 |
| 31893547 | 10.1016/j.ejmech.2019.111990 | Caov-3 cell line | 1 |
| 31893547 | 10.1016/j.ejmech.2019.111990 | SK-OV-3 | 1 |
| 31893547 | 10.1016/j.ejmech.2019.111990 | PC-3 | 1 |
| 31893547 | 10.1016/j.ejmech.2019.111990 | LNCaP | 1 |
| 31893547 | 10.1016/j.ejmech.2019.111990 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine