Compound Detail
CHEMBL1765595
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
CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL1765595 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRMCXUYYLPHGOS-CJXDOCFZSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
808.0
MW (Da)
2.64
ALogP
12
HBA
8
HBD
224.7
PSA (Ų)
0.14
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.75 | 5.65 | 1800.0 | 2 |
| B16-F10 CHEMBL612656 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| SK-MEL-28 CHEMBL614919 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1800.0 | nM | 5.75 | Cytotoxicity against human MDA1986 cells assessed as cell viability by MTS assay | 21314099 |
| NON-PROTEIN TARGET | IC50 | = | 2800.0 | nM | 5.55 | Cytotoxicity against human JMAR cells assessed as cell viability by MTS assay | 21314099 |
| B16-F10 | IC50 | = | 5100.0 | nM | 5.29 | Cytotoxicity against mouse B16F10 cells harboring BRAF V600F mutation assessed a... | 21314099 |
| SK-MEL-28 | IC50 | = | 9200.0 | nM | 5.04 | Cytotoxicity against human SK-MEL-28 cells harboring BRAF V600F/PTEN mutation as... | 21314099 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21314099 | 10.1021/np100702p | NON-PROTEIN TARGET | 4 |
| 21314099 | 10.1021/np100702p | B16-F10 | 2 |
| 21314099 | 10.1021/np100702p | SK-MEL-28 | 2 |
Data from ChEMBL 36 via Core Engine