Compound Detail
CHEMBL251030
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL251030 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACCULLWIBRVLMN-UHFFFAOYSA-N |
3
Targets
8
Activities
1
Assay Types
22
PK Parameters
17
Publications
0
Known Names
Molecular Properties
397.9
MW (Da)
4.44
ALogP
3
HBA
1
HBD
49.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.89 | 7.75 | 13.0 | 5 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 6.3 | 5.5 | 500.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2520.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3160.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | - | ng.hr.mL-1 | Mus musculus |
| CL | - | mL.min-1.kg-1 | Mus musculus |
| CL | 13.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 4.8 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 2250.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 1236.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 141.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 156.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 3910.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 156.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 35.0 | mL.min-1.g-1 | Homo sapiens |
| Cmax | 3342.72 | nM | Rattus norvegicus |
| Cmax | 703.73 | nM | Canis lupus familiaris |
| Cmax | 754.0 | nM | Mus musculus |
| F | - | % | Mus musculus |
| F | 20.0 | % | Rattus norvegicus |
| F | 70.0 | % | Canis lupus familiaris |
| T1/2 | - | hr | Mus musculus |
| T1/2 | 1.4 | hr | Rattus norvegicus |
| T1/2 | 6.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 13.0 | nM | 7.89 | In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) po... | 15293985 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of human PARP1 | 17804225 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of human recombinant PARP1 | 19125579 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of PARP1 | 20364863 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 65.0 | nM | 7.19 | Inhibition of human recombinant N-terminal 6His-6Lys-TEV tagged PARP1 full lengt... | 34570508 |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of PARP2 | 20364863 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of human ERG | 34570508 |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of human recombinant N-terminal Avi-6His-TEV tagged PARP2 full length... | 34570508 |
Literature References
Data from ChEMBL 36 via Core Engine