Compound Detail
CHEMBL5087414
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CN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc1n[nH]c2c(N)cccc12)c1ccc2[nH]ncc2c1
Basic Information
| ChEMBL ID | CHEMBL5087414 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFORZSMPXZVJBK-QHCPKHFHSA-N |
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
467.5
MW (Da)
2.95
ALogP
5
HBA
4
HBD
132.8
PSA (Ų)
0.27
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.55
Kd 1 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 6.55 | 6.55 | 279.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 6.47 | 6.47 | 337.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 2.86 | 10^5/M/s | Human immunodeficiency virus 1 |
| T1/2 | 1.7 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 279.0 | nM | 6.55 | Antiviral activity against HIV1 NL4-3 Env-deficient pseudotype virus infected in... | 33750123 |
| Unchecked | Kd | = | 337.0 | nM | 6.47 | Binding affinity to hexameric C-terminal His-tagged HIV1 NL4-3 capsid protein A1... | 33750123 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33750123 | 10.1021/acs.jmedchem.0c01810 | Unchecked | 4 |
| 33750123 | 10.1021/acs.jmedchem.0c01810 | ADMET | 2 |
| 33750123 | 10.1021/acs.jmedchem.0c01810 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine