Compound Detail
CHEMBL4575056
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C=C(C)[C@]12C[C@@H](COC(=O)c3ccccc3)[C@@]34OC5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@@]1(O)[C@H]4[C@H]([C@H](C)[C@@H]1OC(=O)c1ccccc1)[C@H](C)CCCCCCC5=O)O2
Basic Information
| ChEMBL ID | CHEMBL4575056 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTGVSZYYHHRRGW-MTTGPPAHSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
772.9
MW (Da)
4.54
ALogP
12
HBA
3
HBD
170.6
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.22
IC50 1 meas. best 9.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C (PKC) CHEMBL2093867 | IC50 | 9.85 | 9.85 | 0.1 | 1 |
| Protein kinase C (PKC) CHEMBL2093867 | EC50 | 9.22 | 9.22 | 0.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 21.65 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C (PKC) | IC50 | = | 0.14 | nM | 9.85 | Agonist activity at Protein kinase C in human MT4 cells infected with HIV-1 NL4-... | 31343875 |
| Protein kinase C (PKC) | EC50 | = | 0.6 | nM | 9.22 | Agonist activity at Protein kinase C in human U1 cells infected with HIV-1 NL4-3... | 31343875 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31343875 | 10.1021/acs.jmedchem.9b00339 | Protein kinase C (PKC) | 2 |
| 31343875 | 10.1021/acs.jmedchem.9b00339 | MT4 | 1 |
| 31343875 | 10.1021/acs.jmedchem.9b00339 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine