Compound Detail
CHEMBL4087666
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Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2nc(OCCN3CCCC3)ccc2c1
Basic Information
| ChEMBL ID | CHEMBL4087666 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLHOCHQJHXNKAS-UHFFFAOYSA-N |
3
Targets
10
Activities
3
Assay Types
21
PK Parameters
20
Publications
0
Known Names
Molecular Properties
552.6
MW (Da)
5.29
ALogP
7
HBA
2
HBD
102.0
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.73
Kd 2 meas. best 7.36
Ki 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock factor protein 1 CHEMBL5869 | IC50 | 7.73 | 7.5625 | 18.6 | 4 |
| Pirin CHEMBL2010627 | Ki | 7.55 | 7.55 | 28.0 | 1 |
| Pirin CHEMBL2010627 | IC50 | 7.48 | 7.48 | 33.0 | 2 |
| Pirin CHEMBL2010627 | Kd | 7.36 | 7.36 | 43.6 | 2 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3205.25 | ng.hr.mL-1 | Mus musculus |
| AUC | 1050.0 | ng.hr.mL-1 | Mus musculus |
| CL | 23.0 | mL.min-1.g-1 | Mus musculus |
| CL | 9.2 | mL.min-1.kg-1 | Mus musculus |
| CL | 1100.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 10.0 | % | Mus musculus |
| CL | 20.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 72.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 1100.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.023 | mL.min-1.kg-1 | Mus musculus |
| CL | 20.0 | mL.min-1.g-1 | Rattus norvegicus |
| F | 39.0 | % | Mus musculus |
| F | 11.0 | % | Rattus norvegicus |
| Fu | 0.0083 | - | Mus musculus |
| Fu | 0.015 | - | Mus musculus |
| Fu | 0.47 | - | Homo sapiens |
| Fu | 0.01 | - | Mus musculus |
| Fu | 0.025 | - | Mus musculus |
| Fu | 0.019 | - | Rattus norvegicus |
| T1/2 | 5.3 | hr | Mus musculus |
| Vd | 510.0 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine