Compound Detail
CHEMBL1767054
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Basic Information
| ChEMBL ID | CHEMBL1767054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOXVEKCRILULMX-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
264.3
MW (Da)
2.78
ALogP
2
HBA
2
HBD
62.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 2 CHEMBL2794 | IC50 | 5.82 | 5.82 | 1500.0 | 2 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3740 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 4.86 | 4.86 | 13900.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 4.01 | 4.01 | 98000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ ... | 21417348 |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of mouse recombinant PARP-2 incubated for 60 mins | 27416328 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of mouse recombinant PARP-1 incubated for 60 mins | 27416328 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 13900.0 | nM | 4.86 | Inhibition of full length human PARP-1 after 10 mins by FlashPlate scintillation... | 21417348 |
| LNCaP | IC50 | = | 98000.0 | nM | 4.01 | Growth inhibition of human LNCAP cells after 7 days by MTS assay | 21417348 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21417348 | 10.1021/jm1010918 | Poly [ADP-ribose] polymerase 1 | 1 |
| 21417348 | 10.1021/jm1010918 | Poly [ADP-ribose] polymerase 2 | 1 |
| 21417348 | 10.1021/jm1010918 | Unchecked | 1 |
| 21417348 | 10.1021/jm1010918 | HT-29 | 1 |
| 21417348 | 10.1021/jm1010918 | MDA-MB-231 | 1 |
| 21417348 | 10.1021/jm1010918 | LNCaP | 1 |
| 21417348 | 10.1021/jm1010918 | ADMET | 1 |
| 27416328 | 10.1021/acs.jmedchem.6b00055 | Poly [ADP-ribose] polymerase 2 | 1 |
| 27416328 | 10.1021/acs.jmedchem.6b00055 | Poly [ADP-ribose] polymerase 1 | 1 |
Data from ChEMBL 36 via Core Engine