Compound Detail
CHEMBL5575003
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Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(-c4ccc(Br)cc4)c3)c2=O)n[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL5575003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNIACYCIPWZTEK-UHFFFAOYSA-N |
2
Targets
16
Activities
2
Assay Types
12
PK Parameters
5
Publications
0
Known Names
Molecular Properties
555.7
MW (Da)
5.21
ALogP
6
HBA
1
HBD
81.9
PSA (Ų)
0.37
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 15 meas. best 8.05
IC50 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.05 | 7.3773 | 9.0 | 15 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5487.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 39616.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 7671.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 41791.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 261.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1.947 | ug.mL-1 | Rattus norvegicus |
| Cmax | 3.337 | ug.mL-1 | Rattus norvegicus |
| F | 108.96 | % | Rattus norvegicus |
| T1/2 | 4.49 | hr | Rattus norvegicus |
| T1/2 | 5.09 | hr | Rattus norvegicus |
| Tmax | 0.05 | hr | Rattus norvegicus |
| Tmax | 4.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38613773 | 10.1021/acs.jmedchem.4c00026 | ADMET | 24 |
| 38613773 | 10.1021/acs.jmedchem.4c00026 | Human immunodeficiency virus 1 | 15 |
| 38613773 | 10.1021/acs.jmedchem.4c00026 | No relevant target | 3 |
| 38613773 | 10.1021/acs.jmedchem.4c00026 | MT4 | 1 |
| 38613773 | 10.1021/acs.jmedchem.4c00026 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine