Compound Detail
CHEMBL3138501
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CC(CCC(=O)O)C1CC[C@H]2[C@@H]3C(OC(=O)/C=C/c4ccc(O)c(O)c4)CC4CC(OC(=O)/C=C/c5ccc(O)c(O)c5)CC[C@]4(C)[C@H]3CC(OC(=O)/C=C/c3ccc(O)c(O)c3)[C@]12C
Basic Information
| ChEMBL ID | CHEMBL3138501 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVYNKQOIDZJJMP-FFSHHJQWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
895.0
MW (Da)
8.48
ALogP
13
HBA
7
HBD
237.6
PSA (Ų)
0.04
QED
4
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 6.01 | 6.01 | 970.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 970.0 | nM | 6.01 | Inhibitory activity against HIV-1 integrase | 15006380 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15006380 | 10.1016/j.bmcl.2004.01.027 | Human immunodeficiency virus type 1 integrase | 1 |
Data from ChEMBL 36 via Core Engine