Compound Detail
CHEMBL364180
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CSSCCC(=O)N[C@@H](CC(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)N3CCOCC3)C(=C1C)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL364180 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVYRFOPAVDIVRI-PHGMAVRCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
935.1
MW (Da)
3.40
ALogP
17
HBA
4
HBD
233.8
PSA (Ų)
0.07
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A-431 CHEMBL614069 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A-431 | IC50 | = | 2.8 | nM | 8.55 | Cytotoxic effect on A431 cell proliferation after 72 hr | 15225730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15225730 | 10.1016/j.bmcl.2004.05.027 | A-431 | 1 |
| 15225730 | 10.1016/j.bmcl.2004.05.027 | A549 | 1 |
Data from ChEMBL 36 via Core Engine