Compound Detail
CHEMBL5183769
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 | CHEMBL5183769 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFWBMCSAZFPFMU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
1.56
ALogP
6
HBA
2
HBD
94.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.0 | 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 | = | 8.0 | nM | 8.1 | Inhibition of human recombinant N-terminal 6His-6Lys-TEV tagged PARP1 full lengt... | 34570508 |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of human recombinant N-terminal Avi-6His-TEV tagged PARP2 full length... | 34570508 |
| DLD-1 | IC50 | = | 2500.0 | nM | 5.6 | Antiproliferative activity against human DLD-1 deficient in BRCA-2 cells measure... | 34570508 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34570508 | 10.1021/acs.jmedchem.1c01012 | No relevant target | 2 |
| 34570508 | 10.1021/acs.jmedchem.1c01012 | ADMET | 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 |
Data from ChEMBL 36 via Core Engine