Compound Detail
CHEMBL1397
POSACONAZOLE 💊 Approved Drug
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💊 Approved Drug
CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
Basic Information
| ChEMBL ID | CHEMBL1397 |
| Name | POSACONAZOLE |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | RAGOYPUPXAKGKH-XAKZXMRKSA-N |
| Therapeutic | ✓ Yes |
20
Targets
50
Activities
3
Assay Types
30
PK Parameters
20
Publications
10
Known Names
15
Indications
1
Mechanisms
Molecular Properties
700.8
MW (Da)
4.57
ALogP
12
HBA
1
HBD
115.7
PSA (Ų)
0.20
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2005 |
| Availability | Prescription |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Cytochrome P450 51 inhibitor | INHIBITOR | Lanosterol 14-alpha demethylase | ✓ | ✓ |
Indications
Aspergillosis Candidiasis Coccidioidomycosis Mycoses Neutropenia Candidiasis, Oral Leukopenia Chagas Disease Granulomatous Disease, Chronic Mucormycosis Onychomycosis Leukemia Leukemia, Myeloid, Acute Neoplasms Glioblastoma
ATC Classification
J02AC04
posaconazole
Level 1: ANTIINFECTIVES FOR SYSTEMIC USE
Level 2: ANTIMYCOTICS FOR SYSTEMIC USE
Activity Summary
IC50 35 meas. best 9.6
EC50 9 meas. best 9.52
Kd 6 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 9.6 | 8.8022 | 0.2 | 9 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 9.52 | 8.2813 | 0.3 | 8 |
| Unchecked CHEMBL612545 | IC50 | 8.28 | 6.58 | 5.2 | 4 |
| Sterol 14-alpha demethylase CHEMBL1075110 | Kd | 7.75 | 7.485 | 18.0 | 2 |
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 7.38 | 6.565 | 42.0 | 2 |
| Sterol 14-alpha demethylase CHEMBL1075110 | IC50 | 7.32 | 6.69 | 48.0 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 7.3 | 6.8267 | 50.0 | 6 |
| 14-alpha sterol demethylase CHEMBL1681624 | Kd | 7.14 | 7.14 | 73.0 | 1 |
| Lanosterol 14-alpha demethylase CHEMBL1780 | Kd | 7.09 | 7.09 | 81.0 | 1 |
| Lanosterol 14-alpha demethylase CHEMBL3390824 | Kd | 6.88 | 6.88 | 131.0 | 1 |
| Molecular identity unknown CHEMBL612546 | IC50 | 6.85 | 6.56 | 140.0 | 2 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| Leishmania amazonensis CHEMBL612877 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 5.79 | 5.79 | 1610.0 | 1 |
| Sterol 14-alpha demethylase cyp51A CHEMBL1681623 | Kd | 5.57 | 5.57 | 2690.0 | 1 |
| 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase CHEMBL4523494 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| dengue virus type 2 CHEMBL613966 | EC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
| Bile salt export pump CHEMBL6020 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 26740.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 35444.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 27784.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 25507.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 32963.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 37924.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 30091.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 25107.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 10200.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 45070.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 159420.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 296720.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 10.19 | hr/L.kg | Mus musculus |
| AUC | 11.27 | hr/L.kg | Mus musculus |
| AUC | 9.96 | hr/L.kg | Mus musculus |
| AUC | 4.64 | hr/L.kg | Mus musculus |
| AUC | 3630.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 18600.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 1760.0 | ng.hr/g | Homo sapiens |
| AUC | 23400.0 | ng.hr/g | Homo sapiens |
| AUC | 7260.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 37200.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 3520.0 | ng.hr/g | Homo sapiens |
| AUC | 46800.0 | ng.hr/g | Homo sapiens |
| AUC | 21900.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 18300.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 715000.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 10441.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 10866.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 8030.0 | ng.hr.mL-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine