Compound Detail
CHEMBL237708
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@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL237708 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYLRIJXQHYZEKW-XGUXKNSRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
618.9
MW (Da)
4.91
ALogP
7
HBA
5
HBD
136.7
PSA (Ų)
0.22
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DLD-1 CHEMBL614285 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DLD-1 | IC50 | = | 32000.0 | nM | 4.5 | Cytotoxicity against human DLD1 cells after 48 hrs by resazurin reduction test | 19200744 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19200744 | 10.1016/j.bmc.2009.01.022 | ADMET | 3 |
| 19200744 | 10.1016/j.bmc.2009.01.022 | A549 | 2 |
| 19200744 | 10.1016/j.bmc.2009.01.022 | DLD-1 | 2 |
| 17614290 | 10.1016/j.bmc.2007.06.033 | A549 | 1 |
Data from ChEMBL 36 via Core Engine