Compound Detail
CHEMBL280481
VERLUKAST 🧪 Phase II
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🧪 Phase II
CN(C)C(=O)CCS[C@H](SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
Basic Information
| ChEMBL ID | CHEMBL280481 |
| Name | VERLUKAST |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | AXUZQJFHDNNPFG-LHAVAQOQSA-N |
3
Targets
5
Activities
1
Assay Types
9
PK Parameters
15
Publications
5
Known Names
Molecular Properties
515.1
MW (Da)
6.48
ALogP
5
HBA
1
HBD
70.5
PSA (Ų)
0.30
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
IC50 5 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 1 CHEMBL5645 | IC50 | 8.51 | 8.47 | 3.1 | 3 |
| Cysteinyl leukotriene receptor 1 CHEMBL1798 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.68 | mL.min-1.kg-1 | Homo sapiens |
| CL | 61.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 10.1 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 0.91 | mL.min-1.kg-1 | Homo sapiens |
| Fu | 0.0004 | - | Homo sapiens |
| Fu | 1.16e-05 | - | Macaca fascicularis |
| Fu | 1.42e-05 | - | Homo sapiens |
| MRT | 2.7 | hr | Homo sapiens |
| T1/2 | 2.3 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 1 | IC50 | = | 3.1 | nM | 8.51 | Displacement of [3H]LTD4 from LTD4 receptor in guinea pig lung membrane | 27299736 |
| Cysteinyl leukotriene receptor 1 | IC50 | = | 3.2 | nM | 8.49 | Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung ... | 2170650 |
| Cysteinyl leukotriene receptor 1 | IC50 | = | 3.9 | nM | 8.41 | Inhibition of [3H]LTD4 binding on guinea-pig lung membranes | - |
| Cysteinyl leukotriene receptor 1 | IC50 | = | 8.0 | nM | 8.1 | In vitro inhibitory activity against Cysteinyl leukotriene D4 receptor from huma... | 2170650 |
| Multidrug resistance-associated protein 1 | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation a... | 22112208 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32985885 | 10.1021/acs.jmedchem.0c01033 | ADMET | 8 |
| 18426954 | 10.1124/dmd.108.020479 | ADMET | 4 |
| 32985885 | 10.1021/acs.jmedchem.0c01033 | No relevant target | 3 |
| - | 10.1016/0960-894X(95)00265-U | Monkey | 2 |
| - | 10.1016/0960-894X(95)00265-U | Mus musculus | 2 |
| 2170650 | 10.1021/jm00172a025 | Cysteinyl leukotriene receptor 1 | 2 |
| - | 10.1016/S0960-894X(01)80447-9 | Cysteinyl leukotriene receptor 1 | 2 |
| - | 10.1016/0960-894X(95)00265-U | Cysteinyl leukotriene receptor 1 | 1 |
| - | 10.1016/0960-894X(95)00265-U | Cavia porcellus | 1 |
| 2170650 | 10.1021/jm00172a025 | Cavia porcellus | 1 |
| 2170650 | 10.1021/jm00172a025 | Rattus norvegicus | 1 |
| 18426954 | 10.1124/dmd.108.020479 | NON-PROTEIN TARGET | 1 |
| 22112208 | 10.1021/jm201305y | Multidrug resistance-associated protein 1 | 1 |
| 27299736 | 10.1021/acs.jmedchem.6b00472 | NON-PROTEIN TARGET | 1 |
| 27299736 | 10.1021/acs.jmedchem.6b00472 | Cysteinyl leukotriene receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine