Compound Detail
CHEMBL4471306
QUEMLICLUSTAT 🧪 Phase II
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🧪 Phase II
C[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1F
Basic Information
| ChEMBL ID | CHEMBL4471306 |
| Name | QUEMLICLUSTAT |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | MFYLCAMJNGIULC-KCVUFLITSA-N |
3
Targets
14
Activities
3
Assay Types
19
PK Parameters
20
Publications
3
Known Names
8
Indications
Molecular Properties
580.8
MW (Da)
2.35
ALogP
10
HBA
6
HBD
196.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Indications
Carcinoma, Non-Small-Cell Lung Carcinoma, Pancreatic Ductal Cholangiocarcinoma Neoplasms Neoplasms Prostatic Neoplasms Prostatic Neoplasms Pancreatic Neoplasms
Activity Summary
IC50 8 meas. best 10.96
Ki 4 meas.
EC50 2 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL5957 | IC50 | 10.96 | 10.1975 | 0.0 | 4 |
| 5'-nucleotidase CHEMBL4680034 | IC50 | 9.18 | 9.18 | 0.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.0 | 9.0 | 1.0 | 2 |
| 5'-nucleotidase CHEMBL5957 | EC50 | 8.48 | 8.48 | 3.3 | 1 |
| 5'-nucleotidase CHEMBL4680034 | EC50 | 6.7 | 6.7 | 198.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.3333 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.4167 | mL.min-1.kg-1 | Mus musculus |
| CL | 0.8333 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 0.04167 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 0.0672 | L/hr | Homo sapiens |
| CL | 0.0685 | L/hr | Homo sapiens |
| Cmax | 6731.75 | nM | Homo sapiens |
| Cmax | 8901.06 | nM | Homo sapiens |
| Fu | 0.0089 | - | Mus musculus |
| Fu | 0.0017 | - | Rattus norvegicus |
| Fu | 0.083 | - | Canis lupus familiaris |
| Fu | 0.0059 | - | Macaca mulatta |
| T1/2 | 3.5 | hr | Mus musculus |
| T1/2 | 5.3 | hr | Rattus norvegicus |
| T1/2 | 22.0 | hr | Canis lupus familiaris |
| T1/2 | 27.0 | hr | Macaca mulatta |
| T1/2 | 66.6 | hr | Homo sapiens |
| T1/2 | 74.2 | hr | Homo sapiens |
| T1/2 | 74.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine