Molecule Details
| InChIKey | XDRYMKDFEDOLFX-UHFFFAOYSA-N |
|---|---|
| Compound Name | Pentamidine |
| Canonical SMILES | N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 13 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.34 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB00738 |
|---|---|
| Drug Name | Pentamidine |
| CAS Number | 100-33-4 |
| Groups | approved investigational |
| ATC Codes | P01CX01 |
| Description | Antiprotozoal agent effective in trypanosomiasis, leishmaniasis, and some fungal infections; used in treatment of pneumocystis pneumonia in HIV-infected patients. It may cause diabetes mellitus, central nervous system damage, and other toxic effects. |
Categories: Agents Against Leishmaniasis and Trypanosomiasis Agents causing hyperkalemia Amidines Anti-Infective Agents Antibiotics for Pneumocystis Pneumonia Antifungal Agents Antiparasitic Agents Antiparasitic Products, Insecticides and Repellents Antiprotozoals Benzamidines Blood Glucose Lowering Agents Cytochrome P-450 CYP1A1 Substrates Cytochrome P-450 CYP2C19 Substrates Cytochrome P-450 CYP2D6 Substrates Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A5 Substrates Cytochrome P-450 Substrates Hyperglycemia-Associated Agents Hypoglycemia-Associated Agents Miscellaneous Antiprotozoals Moderate Risk QTc-Prolonging Agents Nephrotoxic agents QTc Prolonging Agents Trypanocidal Agents
Cross-references: BindingDB: 45440 ChEBI: 45081 CHEMBL55 ChemSpider: 4573 Drugs Product Database (DPD): 20144 C07420 PDB: PNT PharmGKB: PA450850 PubChem:4735 PubChem:46508562 RxCUI: 7994 Therapeutic Targets Database: DAP000764 Wikipedia: Pentamidine ZINC: ZINC000001530775
Target Activities (13)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P08173 | CHRM4 | Homo sapiens | Human | PF00001 | 6.7 | Ki | ChEMBL |
| P19801 | AOC1 | Homo sapiens | Human | PF01179 PF02727 PF02728 | 6.5 | Ki | ChEMBL;BindingDB |
| O75365 | PTP4A3 | Homo sapiens | Human | PF22785 | 6.5 | IC50 | ChEMBL;BindingDB |
| Q12974 | PTP4A2 | Homo sapiens | Human | PF00102 | 6.5 | IC50 | ChEMBL;BindingDB |
| Q93096 | PTP4A1 | Homo sapiens | Human | PF22785 | 6.5 | IC50 | ChEMBL;BindingDB |
| Q96FL8 | SLC47A1 | Homo sapiens | Human | PF01554 | 6.4 | IC50 | ChEMBL;BindingDB |
| P28223 | HTR2A | Homo sapiens | Human | PF00001 | 6.3 | Ki | ChEMBL |
| P08172 | CHRM2 | Homo sapiens | Human | PF00001 | 6.3 | Ki | ChEMBL |
| P08913 | ADRA2A | Homo sapiens | Human | PF00001 | 6.3 | Ki | ChEMBL |
| Q05586 | GRIN1 | Homo sapiens | Human | PF01094 PF00060 PF10613 | 6.1 | IC50 | ChEMBL |
| Q12879 | GRIN2A | Homo sapiens | Human | PF01094 PF00060 PF10613 PF10565 | 6.1 | IC50 | ChEMBL;BindingDB |
| P21397 | MAOA | Homo sapiens | Human | PF01593 | 6.1 | IC50 | ChEMBL |
| P04271 | S100B | Homo sapiens | Human | PF00036 PF01023 | 6.0 | Kd | ChEMBL;BindingDB |
DrugBank Target Actions (7)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P04798 | CYP1A1 | Cytochrome P450 1A1 | substrate | enzymes |
| P10635 | CYP2D6 | Cytochrome P450 2D6 | substrate | enzymes |
| P20815 | CYP3A5 | Cytochrome P450 3A5 | substrate | enzymes |
| P33261 | CYP2C19 | Cytochrome P450 2C19 | substrate | enzymes |
| Q02928 | CYP4A11 | Cytochrome P450 4A11 | substrate | enzymes |
| Q15661 | TPSAB1 | Tryptase alpha/beta-1 | inhibitor | targets |
| O14717 | O14717 | tRNA (cytosine(38)-C(5))-methyltransferase | other | targets |