Compound Detail
CHEMBL260014
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(I)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL260014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTMXJCOIHQYZCN-SCKKLSKKSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
592.6
MW (Da)
7.92
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.18
QED
2
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.31 | 5.1333 | 4900.0 | 3 |
| PANC-1 CHEMBL614139 | IC50 | 5.16 | 5.16 | 6910.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 4900.0 | nM | 5.31 | Cytotoxicity against human 253JBV cells | 18359628 |
| NON-PROTEIN TARGET | IC50 | = | 6020.0 | nM | 5.22 | Cytotoxicity against human KU7 cells | 18359628 |
| PANC-1 | IC50 | = | 6910.0 | nM | 5.16 | Cytotoxicity against human Panc1 cells | 18359628 |
| NON-PROTEIN TARGET | IC50 | = | 13490.0 | nM | 4.87 | Cytotoxicity against human Panc28 cells | 18359628 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18359628 | 10.1016/j.bmcl.2008.03.031 | NON-PROTEIN TARGET | 3 |
| 18359628 | 10.1016/j.bmcl.2008.03.031 | PANC-1 | 1 |
Data from ChEMBL 36 via Core Engine