Compound Detail
CHEMBL36985
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
O=C(O[C@@H]1C[C@](OC(=O)c2cc(O)c(O)c(O)c2)(C(=O)O)C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL36985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQVXKQDWMIXILH-ZVLUUUFJSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
800.6
MW (Da)
1.60
ALogP
21
HBA
13
HBD
385.3
PSA (Ų)
0.06
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.1
EC50 2 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.3 | 6.3 | 500.0 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Protein kinase C (PKC) CHEMBL2093867 | IC50 | 4.19 | 4.19 | 64000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 500.0 | nM | 6.3 | Antiviral activity against HIV1 RF in human CEM-SS cells assessed as inhibition ... | 11430019 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 800.0 | nM | 6.1 | Inhibition of HIV1 reverse transcriptase | 11430019 |
| Unchecked | IC50 | = | 800.0 | nM | 6.1 | Inhibition of HIV2 reverse transcriptase | 11430019 |
| Protein kinase C (PKC) | IC50 | = | 64000.0 | nM | 4.19 | Inhibitory activity against protein kinase C (PKC) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2478667 | 10.1021/np50064a016 | Unchecked | 3 |
| 2478667 | 10.1021/np50064a016 | Human immunodeficiency virus 1 | 3 |
| 2478667 | 10.1021/np50064a016 | H9 | 3 |
| 1431932 | 10.1021/np50086a002 | HCT-8 | 1 |
| 11430019 | 10.1021/np0003995 | Unchecked | 1 |
| 11430019 | 10.1021/np0003995 | Human immunodeficiency virus 2 | 1 |
| 11430019 | 10.1021/np0003995 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 11430019 | 10.1021/np0003995 | ADMET | 1 |
| 11430019 | 10.1021/np0003995 | Human immunodeficiency virus 1 | 1 |
| 1431932 | 10.1021/np50086a002 | NON-PROTEIN TARGET | 1 |
| 1431932 | 10.1021/np50086a002 | KB | 1 |
| 1431932 | 10.1021/np50086a002 | A549 | 1 |
| - | 10.1016/S0960-894X(00)80422-9 | Human immunodeficiency virus 1 | 1 |
| 1431932 | 10.1021/np50086a002 | TE-671 | 1 |
| - | 10.1016/S0960-894X(01)81072-6 | Unchecked | 1 |
| - | 10.1016/S0960-894X(01)81072-6 | Protein kinase C, PKC; classical/novel | 1 |
| - | 10.1016/S0960-894X(01)81072-6 | Protein kinase C (PKC) | 1 |
| - | 10.1016/S0960-894X(00)80422-9 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine