Compound Detail
CHEMBL3632935
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
C/C=C(/C)C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@@]12CO
Basic Information
| ChEMBL ID | CHEMBL3632935 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIXNEPDMGSNJOM-AUBQSUGRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
572.8
MW (Da)
5.57
ALogP
6
HBA
4
HBD
107.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.59 | 5.59 | 2560.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 2560.0 | nM | 5.59 | Inhibition of recombinant human GST-tagged PTP1B catalytic domain expressed in E... | 29064696 |
| HT-29 | IC50 | = | 8700.0 | nM | 5.06 | Cytotoxicity against human HT-29 cells assessed as inhibition of cell viability ... | 26422131 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26422131 | 10.1021/acs.jnatprod.5b00532 | HT-29 | 1 |
| 26422131 | 10.1021/acs.jnatprod.5b00532 | ADMET | 1 |
| 29064696 | 10.1021/acs.jnatprod.7b00241 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 29064696 | 10.1021/acs.jnatprod.7b00241 | L02 | 1 |
Data from ChEMBL 36 via Core Engine