Compound Detail
CHEMBL1205
NELFINAVIR MESYLATE 💊 Approved Drug
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💊 Approved Drug
CS(=O)(=O)O.Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
3
Targets
4
Activities
3
Assay Types
30
PK Parameters
20
Publications
7
Known Names
11
Indications
1
Mechanisms
Molecular Properties
567.8
MW (Da)
4.75
ALogP
6
HBA
4
HBD
101.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 1997 |
| Availability | Prescription |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease inhibitor | INHIBITOR | Human immunodeficiency virus type 1 protease | ✓ | ✓ |
Indications
HIV Infections HIV Infections AIDS-Associated Nephropathy Sarcoma Sarcoma, Kaposi Central Nervous System Neoplasms Liposarcoma Lung Neoplasms Multiple Myeloma Neoplasms Pancreatic Neoplasms
Activity Summary
IC50 2 meas. best 5.15
EC50 1 meas. best 4.94
Ki 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 5.15 | 5.15 | 7080.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 4.94 | 4.94 | 11600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7010.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 6090.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4040.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 11230.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 13280.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 10350.0 | ng.hr.mL-1 | Simiiformes |
| AUC | 6290.0 | ng.hr.mL-1 | Simiiformes |
| AUC | 6630.0 | ng.hr.mL-1 | Callithrix |
| AUC | 2890.0 | ng.hr.mL-1 | Callithrix |
| AUC | 1250000.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 1828000.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 7555000.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 22208000.0 | ng.hr.mL-1 | Homo sapiens |
| Cmax | 22402.25 | nM | Rattus norvegicus |
| Cmax | 2359.99 | nM | Rattus norvegicus |
| Cmax | 2588.94 | nM | Rattus norvegicus |
| Cmax | 20993.31 | nM | Canis lupus familiaris |
| Cmax | 2148.64 | nM | Canis lupus familiaris |
| Cmax | 14071.86 | nM | Simiiformes |
| Cmax | 2800.28 | nM | Simiiformes |
| Cmax | 9985.91 | nM | Callithrix |
| Cmax | 1479.39 | nM | Callithrix |
| Cmax | 551250.44 | nM | Homo sapiens |
| Cmax | 773159.56 | nM | Homo sapiens |
| Cmax | 2777386.4 | nM | Homo sapiens |
| Cmax | 5570.62 | nM | Homo sapiens |
| F | 43.0 | % | Rattus norvegicus |
| F | 29.0 | % | Rattus norvegicus |
| F | 35.0 | % | Canis lupus familiaris |
| F | 9.0 | % | Primates |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | Ki | = | 2.0 | nM | 8.7 | Inhibitory activity against HIV-1 protease | 9397180 |
| SARS-CoV-2 | IC50 | = | 7080.0 | nM | 5.15 | Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... | - |
| SARS-CoV-2 | IC50 | = | 7080.0 | nM | 5.15 | Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... | - |
| Unchecked | EC50 | = | 11600.0 | nM | 4.94 | PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9397180 | 10.1021/jm9704098 | ADMET | 23 |
| 9397180 | 10.1021/jm9704098 | Homo sapiens | 15 |
| 9397180 | 10.1021/jm9704098 | Rattus norvegicus | 11 |
| 9397180 | 10.1021/jm9704098 | Canis familiaris | 7 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4495565 | Vero C1008 | 2 |
| - | 10.6019/CHEMBL4495565 | ADMET | 2 |
| 35427739 | 10.1016/j.bmcl.2022.128732 | Replicase polyprotein 1ab | 1 |
| 9397180 | 10.1021/jm9704098 | Human immunodeficiency virus type 1 protease | 1 |
| - | 10.6019/CHEMBL4513141 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4513141 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513141 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4513141 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513141 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513141 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513141 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.1101/2020.04.03.023846 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine