Compound Detail
CHEMBL5193246
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Basic Information
| ChEMBL ID | CHEMBL5193246 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVYNZDGGVRBTFE-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
400.9
MW (Da)
2.37
ALogP
6
HBA
1
HBD
70.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 44.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of human recombinant N-terminal 6His-6Lys-TEV tagged PARP1 full lengt... | 34570508 |
| DLD-1 | IC50 | = | 180.0 | nM | 6.75 | Antiproliferative activity against human DLD-1 deficient in BRCA-2 cells measure... | 34570508 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of human ERG | 34570508 |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of human recombinant N-terminal Avi-6His-TEV tagged PARP2 full length... | 34570508 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34570508 | 10.1021/acs.jmedchem.1c01012 | No relevant target | 2 |
| 34570508 | 10.1021/acs.jmedchem.1c01012 | Poly [ADP-ribose] polymerase 1 | 1 |
| 34570508 | 10.1021/acs.jmedchem.1c01012 | Poly [ADP-ribose] polymerase 2 | 1 |
| 34570508 | 10.1021/acs.jmedchem.1c01012 | Unchecked | 1 |
| 34570508 | 10.1021/acs.jmedchem.1c01012 | DLD-1 | 1 |
| 34570508 | 10.1021/acs.jmedchem.1c01012 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34570508 | 10.1021/acs.jmedchem.1c01012 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine