Compound Detail
CHEMBL4787237
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CO[C@@H](/C=C/C=C(/C)C(N)=O)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@H](C[C@H](C)CC1=C(NCCO)C(=O)C=C(NCCO)C1=O)OC
Basic Information
| ChEMBL ID | CHEMBL4787237 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBQQRQDTUFDEFJ-PVETWVJJSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
650.8
MW (Da)
0.28
ALogP
12
HBA
7
HBD
232.8
PSA (Ų)
0.04
QED
3
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.69
Kd 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-87 MG CHEMBL614247 | IC50 | 5.69 | 5.69 | 2040.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 5.68 | 5.68 | 2080.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.67 | 5.67 | 2130.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.62 | 5.62 | 2380.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 5.58 | 5.58 | 2660.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.32 | 5.32 | 4840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-87 MG | IC50 | = | 2040.0 | nM | 5.69 | Antiproliferative activity against human U-87 MG cells assessed as reduction in ... | 32663707 |
| SK-BR-3 | IC50 | = | 2080.0 | nM | 5.68 | Antiproliferative activity against human SK-BR-3 cells assessed as reduction in ... | 32663707 |
| PC-3 | IC50 | = | 2130.0 | nM | 5.67 | Antiproliferative activity against human PC-3 cells assessed as reduction in cel... | 32663707 |
| A549 | IC50 | = | 2380.0 | nM | 5.62 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 32663707 |
| SK-OV-3 | IC50 | = | 2660.0 | nM | 5.58 | Antiproliferative activity against human SK-OV-3 cells assessed as reduction in ... | 32663707 |
| Unchecked | IC50 | = | 4840.0 | nM | 5.32 | Cytotoxicity against human HDF cells assessed as reduction in cell growth incuba... | 32663707 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32663707 | 10.1016/j.ejmech.2020.112624 | Unchecked | 7 |
| 32663707 | 10.1016/j.ejmech.2020.112624 | SK-BR-3 | 1 |
| 32663707 | 10.1016/j.ejmech.2020.112624 | SK-OV-3 | 1 |
| 32663707 | 10.1016/j.ejmech.2020.112624 | PC-3 | 1 |
| 32663707 | 10.1016/j.ejmech.2020.112624 | U-87 MG | 1 |
| 32663707 | 10.1016/j.ejmech.2020.112624 | A549 | 1 |
Data from ChEMBL 36 via Core Engine