Compound Detail
CHEMBL4848094
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CC[C@@H](NC(=O)c1ccc(OC)nc1)[C@H]1CC[C@@H](c2ccnc(OC)c2C(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL4848094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUXXMKIAYMJEHC-RVKKMQEKSA-N |
8
Targets
9
Activities
2
Assay Types
30
PK Parameters
10
Publications
0
Known Names
Molecular Properties
433.5
MW (Da)
4.91
ALogP
5
HBA
1
HBD
73.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.7
EC50 1 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 8.7 | 8.67 | 2.0 | 2 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL1075294 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.72 | 5.72 | 1890.0 | 1 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 5.4 | 5.4 | 4010.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.76 | 4.76 | 17400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3424.65 | ng.hr.mL-1 | Mus musculus |
| AUC | 3988.2 | ng.hr.mL-1 | Mus musculus |
| AUC | 5635.5 | ng.hr.mL-1 | Mus musculus |
| AUC | 5635.5 | ng.hr.mL-1 | Mus musculus |
| AUC | 520.2 | ng.hr.mL-1 | Mus musculus |
| AUC | 1690.65 | ng.hr.mL-1 | Mus musculus |
| AUC | 563.55 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3771.45 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 997.05 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1387.2 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 563.55 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 12.57 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 33.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 15.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 18.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 29.0 | mL.min-1.kg-1 | Macaca fascicularis |
| F | 33.0 | % | Mus musculus |
| F | 34.0 | % | Rattus norvegicus |
| F | 28.0 | % | Canis lupus familiaris |
| F | 4.5 | % | Macaca fascicularis |
| T1/2 | 5.0 | hr | Mus musculus |
| T1/2 | 0.5333 | hr | Homo sapiens |
| T1/2 | 0.1833 | hr | Mus musculus |
| T1/2 | 0.3333 | hr | Rattus norvegicus |
| T1/2 | 0.1167 | hr | Canis lupus familiaris |
| T1/2 | 0.05 | hr | Macaca fascicularis |
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 2.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34267885 | 10.1021/acsmedchemlett.1c00236 | ADMET | 40 |
| 34267885 | 10.1021/acsmedchemlett.1c00236 | Unchecked | 10 |
| 34267885 | 10.1021/acsmedchemlett.1c00236 | Indoleamine 2,3-dioxygenase 1 | 7 |
| 34267885 | 10.1021/acsmedchemlett.1c00236 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 34267885 | 10.1021/acsmedchemlett.1c00236 | Cytochrome P450 | 1 |
| 34267885 | 10.1021/acsmedchemlett.1c00236 | UDP-glucuronosyltransferases (UGTs) | 1 |
| 34267885 | 10.1021/acsmedchemlett.1c00236 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 34267885 | 10.1021/acsmedchemlett.1c00236 | Cytochrome P450 2C9 | 1 |
| 34267885 | 10.1021/acsmedchemlett.1c00236 | Cytochrome P450 2C8 | 1 |
| 34267885 | 10.1021/acsmedchemlett.1c00236 | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine