Compound Detail
CHEMBL20117
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Basic Information
| ChEMBL ID | CHEMBL20117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHESWDLQPPMKLG-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
277.2
MW (Da)
1.73
ALogP
5
HBA
1
HBD
129.4
PSA (Ų)
0.20
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MT4 CHEMBL388 | IC50 | 4.87 | 4.87 | 13500.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.75 | 4.685 | 18000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MT4 | IC50 | = | 13500.0 | nM | 4.87 | Antiviral potency was measured in HIV-1IIIb infected MT-4 human T-lymphoid cells | 12643946 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 18000.0 | nM | 4.75 | Inhibitory concentration against Recombinant HIV-1 integrase (Standard transfer ... | 12643946 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 24000.0 | nM | 4.62 | Inhibitory concentration against Recombinant HIV-1 integrase (Standard transfer ... | 12643946 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12643946 | 10.1016/s0960-894x(03)00059-3 | Human immunodeficiency virus type 1 integrase | 3 |
| 12643946 | 10.1016/s0960-894x(03)00059-3 | MT4 | 2 |
Data from ChEMBL 36 via Core Engine