Compound Detail
CHEMBL448564
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CN1C(=O)[C@@H](c2cc(Cl)c(O)c(Cl)c2)NC(=O)[C@@H]2NC(=O)[C@@H](c3cc(Cl)c(O)c(Cl)c3)NC(=O)[C@H](N)Cc3c[nH]c4c(cccc34)-c3cc2cc(c3O)Oc2ccc(cc2)C[C@H]1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL448564 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITEJDHVEYLBYQP-DDFLMXQMSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
962.6
MW (Da)
6.58
ALogP
10
HBA
9
HBD
256.6
PSA (Ų)
0.09
QED
3
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 6.3 | 5.76 | 500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 500.0 | nM | 6.3 | Inhibition of HIV1 integrase 3' processing/strand transfer coupled activity | 11473415 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of HIV1 integrase strand transfer activity | 11473415 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11473415 | 10.1021/np000632z | Human immunodeficiency virus type 1 integrase | 2 |
| 11473415 | 10.1021/np000632z | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine