Compound Detail
CHEMBL216962
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COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5C(C)CN(Cc6ccc([N+](=O)[O-])cc6)CC5C)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
Basic Information
| ChEMBL ID | CHEMBL216962 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCIFILZADFJJJZ-NDQWUTJDSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
972.1
MW (Da)
6.59
ALogP
17
HBA
6
HBD
263.3
PSA (Ų)
0.04
QED
4
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.71 | 4.7 | 19700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 19700.0 | nM | 4.71 | Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer | 10841789 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 20600.0 | nM | 4.69 | Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing | 10841789 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10841789 | 10.1021/jm990322h | Human immunodeficiency virus type 1 integrase | 2 |
Data from ChEMBL 36 via Core Engine