Compound Detail
CHEMBL5179012
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COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)OC(OC(=O)[C@H](N)C(C)C)C(C)C)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL5179012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DLUXWMAGQWCCLR-VBIXTJAZSA-N |
2
Targets
3
Activities
1
Assay Types
30
PK Parameters
5
Publications
0
Known Names
Molecular Properties
920.1
MW (Da)
5.88
ALogP
14
HBA
5
HBD
238.8
PSA (Ų)
0.04
QED
3
Ro5 Violations
20
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| UDP-glucuronosyltransferase 1A1 CHEMBL1287617 | IC50 | 6.0 | 5.84 | 1000.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 13.8 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 110.41 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1980.1 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 6240.25 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1132.67 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 327.56 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4261.08 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 36151.51 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 47.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 19.0 | nM | Rattus norvegicus |
| Cmax | 93.0 | nM | Rattus norvegicus |
| Cmax | 1402.0 | nM | Rattus norvegicus |
| Cmax | 2172.0 | nM | Rattus norvegicus |
| Cmax | 123.0 | nM | Rattus norvegicus |
| Cmax | 5100.0 | nM | Rattus norvegicus |
| Cmax | 371.0 | nM | Rattus norvegicus |
| Cmax | 2547.0 | nM | Rattus norvegicus |
| T1/2 | 500.0 | hr | - |
| T1/2 | 500.0 | hr | - |
| T1/2 | 376.3 | hr | - |
| T1/2 | 334.3 | hr | - |
| T1/2 | 16.3 | hr | - |
| T1/2 | 15.3 | hr | - |
| T1/2 | 4.0 | hr | Rattus norvegicus |
| Tmax | 0.4 | hr | Rattus norvegicus |
| Tmax | 0.4 | hr | Rattus norvegicus |
| Tmax | 0.4 | hr | Rattus norvegicus |
| Tmax | 0.4 | hr | Rattus norvegicus |
| Tmax | 2.3 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| UDP-glucuronosyltransferase 1A1 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human recombinant UGT1A1 using bilirubin as substrate incubated fo... | 35952307 |
| UDP-glucuronosyltransferase 1A1 | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of UGT1A1 in human liver microsomes using beta-estradiol as substrate... | 35952307 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 8800.0 | nM | 5.06 | Inhibition of human ERG by patch-clamp assay | 35952307 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35952307 | 10.1021/acs.jmedchem.2c00632 | ADMET | 37 |
| 35952307 | 10.1021/acs.jmedchem.2c00632 | No relevant target | 12 |
| 35952307 | 10.1021/acs.jmedchem.2c00632 | Unchecked | 12 |
| 35952307 | 10.1021/acs.jmedchem.2c00632 | UDP-glucuronosyltransferase 1A1 | 2 |
| 35952307 | 10.1021/acs.jmedchem.2c00632 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine