Compound Detail
CHEMBL36432
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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@@H]6OC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(O)c(O)c7O)C(=O)OC[C@@]6(CO)C5CC[C@]43C)C2C1
Basic Information
| ChEMBL ID | CHEMBL36432 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USPKAGJBZAFJHG-OEBKKAEMSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
806.9
MW (Da)
6.09
ALogP
13
HBA
9
HBD
251.7
PSA (Ų)
0.09
QED
4
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.64
EC50 1 meas. best 4.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C (PKC) CHEMBL2093867 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.4 | 4.4 | 40000.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C (PKC) | IC50 | = | 23000.0 | nM | 4.64 | Inhibitory activity against protein kinase C (PKC) | - |
| Human immunodeficiency virus 1 | EC50 | = | 40000.0 | nM | 4.4 | Anti-HIV activity in cell culture assay expressed as EC50 values. | - |
| Human immunodeficiency virus 1 | IC50 | = | 40000.0 | nM | 4.4 | Anti-HIV activity in cell culture assay expressed as IC50 values. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80422-9 | Human immunodeficiency virus 1 | 3 |
| - | 10.1016/S0960-894X(00)80422-9 | ADMET | 1 |
| - | 10.1016/S0960-894X(00)80422-9 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| - | 10.1016/S0960-894X(01)81072-6 | Protein kinase C (PKC) | 1 |
| - | 10.1016/S0960-894X(01)81072-6 | Protein kinase C, PKC; classical/novel | 1 |
| - | 10.1016/S0960-894X(01)81072-6 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine