Compound Detail
CHEMBL1078681
SCALARAFURAN Enter ChEMBL ID:
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CC(=O)O[C@H]1C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@H](O)[C@]2(C)c2cocc21
Basic Information
| ChEMBL ID | CHEMBL1078681 |
| Name | SCALARAFURAN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRKYCNUZXAQLDW-PVRRMCBNSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
428.6
MW (Da)
6.17
ALogP
4
HBA
1
HBD
59.7
PSA (Ų)
0.54
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| T47D CHEMBL614361 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.31 | 4.31 | 49000.0 | 1 |
| NCI-H69 CHEMBL614805 | IC50 | 4.29 | 4.29 | 51000.0 | 1 |
| KB CHEMBL398 | IC50 | 4.24 | 4.24 | 58000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.2 | 4.2 | 63000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 14000.0 | nM | 4.85 | Cytotoxicity against human MDA-MB-231 cells | 19788270 |
| T47D | IC50 | = | 28000.0 | nM | 4.55 | Cytotoxicity against human T47D cells | 19788270 |
| NON-PROTEIN TARGET | IC50 | = | 49000.0 | nM | 4.31 | Cytotoxicity against human HuCCa1 cells | 19788270 |
| NCI-H69 | IC50 | = | 51000.0 | nM | 4.29 | Cytotoxicity against human adriamycin resistant H69 cells | 19788270 |
| KB | IC50 | = | 58000.0 | nM | 4.24 | Cytotoxicity against human KB cells | 19788270 |
| HeLa | IC50 | = | 63000.0 | nM | 4.2 | Cytotoxicity against human HeLa cells | 19788270 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19788270 | 10.1021/np900267v | NON-PROTEIN TARGET | 1 |
| 19788270 | 10.1021/np900267v | KB | 1 |
| 19788270 | 10.1021/np900267v | HeLa | 1 |
| 19788270 | 10.1021/np900267v | MDA-MB-231 | 1 |
| 19788270 | 10.1021/np900267v | T47D | 1 |
| 19788270 | 10.1021/np900267v | NCI-H69 | 1 |
| 19658408 | 10.1021/np900326a | SK-OV-3 | 1 |
| 19658408 | 10.1021/np900326a | SK-MEL | 1 |
| 19658408 | 10.1021/np900326a | BT-549 | 1 |
| 19658408 | 10.1021/np900326a | Vero | 1 |
| 19658408 | 10.1021/np900326a | Staphylococcus aureus | 1 |
| 19658408 | 10.1021/np900326a | Mycobacterium intracellulare | 1 |
Data from ChEMBL 36 via Core Engine