Compound Detail
CHEMBL5393999
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CN(C)CCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
Basic Information
| ChEMBL ID | CHEMBL5393999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GVVGCLUTJOAUON-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
467.5
MW (Da)
0.72
ALogP
6
HBA
1
HBD
98.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 2.39 | nM | 8.62 | Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) in... | 37843892 |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 6.75 | nM | 8.17 | Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) in... | 37843892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37843892 | 10.1021/acs.jmedchem.3c01152 | Poly [ADP-ribose] polymerase 1 | 1 |
| 37843892 | 10.1021/acs.jmedchem.3c01152 | Poly [ADP-ribose] polymerase 2 | 1 |
| 37843892 | 10.1021/acs.jmedchem.3c01152 | MX1 | 1 |
Data from ChEMBL 36 via Core Engine