Compound Detail
CHEMBL4162247
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COc1cnc(-n2cc(C)nn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)[C@H](C)C3)c12
Basic Information
| ChEMBL ID | CHEMBL4162247 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDAOFFXTSLQZKL-MRXNPFEDSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
487.5
MW (Da)
2.02
ALogP
8
HBA
1
HBD
126.3
PSA (Ų)
0.34
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 9.89 | 9.89 | 0.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 16965.7 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 4.3 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 65.5 | % | Rattus norvegicus |
| T1/2 | 1.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 0.13 | nM | 9.89 | Antiviral activity against ENV pseudotyped CCR5-tropic HIV1 JFRL infected in hum... | 29920093 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29920093 | 10.1021/acs.jmedchem.8b00759 | Rattus norvegicus | 5 |
| 29920093 | 10.1021/acs.jmedchem.8b00759 | ADMET | 3 |
| 29920093 | 10.1021/acs.jmedchem.8b00759 | MT2 | 1 |
| 29920093 | 10.1021/acs.jmedchem.8b00759 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine