Compound Detail
CHEMBL4472212
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C=CC/C=C/Cc1csc(C(C)(C)[C@@H](C/C=C\C(=C)CCNC(=O)OC)OC(C)=O)n1
Basic Information
| ChEMBL ID | CHEMBL4472212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGZOULIXSMVNPH-IULFUPGMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
446.6
MW (Da)
5.28
ALogP
6
HBA
1
HBD
77.5
PSA (Ų)
0.25
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PANC-1 CHEMBL614139 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PANC-1 | IC50 | = | 1.3 | nM | 8.89 | Cytotoxicity against human PANC1 cells assessed as reduction in cell viability i... | 32071675 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32071675 | 10.1021/acsmedchemlett.9b00302 | PANC-1 | 1 |
| 32071675 | 10.1021/acsmedchemlett.9b00302 | HepG2 | 1 |
| 32071675 | 10.1021/acsmedchemlett.9b00302 | HCT-116 | 1 |
| 32071675 | 10.1021/acsmedchemlett.9b00302 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine