Compound Detail
CHEMBL507178
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C/C=C(\C)[C@H]1OC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)/C(C)=C/C[C@H](O)[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL507178 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUJXAYASADIXIM-LVOCQXHXSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
826.0
MW (Da)
3.24
ALogP
10
HBA
4
HBD
200.8
PSA (Ų)
0.23
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P388 CHEMBL389 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 8.12 | 8.12 | 7.5 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 7.84 | 7.84 | 14.6 | 1 |
| A10 CHEMBL614513 | IC50 | 7.23 | 7.23 | 59.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P388 | IC50 | = | 4.2 | nM | 8.38 | Cytotoxicity against mouse P388 cells | 15332851 |
| SK-OV-3 | IC50 | = | 7.5 | nM | 8.12 | Cytotoxicity against human SKOV3 cells | 15332851 |
| MDA-MB-435 | IC50 | = | 14.6 | nM | 7.84 | Cytotoxicity against human MDA-MB-435 cells | 15332851 |
| A10 | IC50 | = | 59.1 | nM | 7.23 | Cytotoxicity against rat A10 cells | 15332851 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15332851 | 10.1021/np049949f | P388 | 1 |
| 15332851 | 10.1021/np049949f | SK-OV-3 | 1 |
| 15332851 | 10.1021/np049949f | MDA-MB-435 | 1 |
| 15332851 | 10.1021/np049949f | A10 | 1 |
Data from ChEMBL 36 via Core Engine