Compound Detail
CHEMBL66761
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Basic Information
| ChEMBL ID | CHEMBL66761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUCCMEHWBGPJKS-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
236.3
MW (Da)
2.51
ALogP
2
HBA
1
HBD
45.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 6.86 | 6.26 | 138.0 | 5 |
| Androgen receptor CHEMBL1871 | IC50 | 5.27 | 5.27 | 5370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 138.0 | nM | 6.86 | Inhibition of C-terminal His-tagged human recombinant PARP-1 (1 to 1014 residues... | 37484567 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 770.0 | nM | 6.11 | Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1) | 15837300 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 770.0 | nM | 6.11 | Inhibition of PARP1 | 18579376 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 770.0 | nM | 6.11 | Inhibition of human recombinant PARP1 | 19125579 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 770.0 | nM | 6.11 | Inhibition of PARP1 (unknown origin) | 36155354 |
| Androgen receptor | IC50 | = | 5370.0 | nM | 5.27 | Antagonist activity at wild type AR expressed in human SC cells assessed as inhi... | 26295173 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12873511 | 10.1016/s0960-894x(03)00509-2 | Plasmodium falciparum | 3 |
| 34115934 | 10.1021/acs.jmedchem.1c00733 | Nuclear receptor subfamily 2 group E member 1 | 3 |
| 11591517 | 10.1016/s0960-894x(01)00562-5 | Trypanosoma cruzi | 2 |
| 16513345 | 10.1016/j.bmcl.2006.02.003 | Alpha-1D adrenergic receptor | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 26295173 | 10.1016/j.ejmech.2015.08.002 | Androgen receptor | 2 |
| 11514152 | 10.1016/s0960-894x(01)00387-0 | Leishmania braziliensis | 1 |
| 11514152 | 10.1016/s0960-894x(01)00387-0 | Leishmania amazonensis | 1 |
| 11514152 | 10.1016/s0960-894x(01)00387-0 | Leishmania donovani | 1 |
| 15837300 | 10.1016/j.bmcl.2005.03.026 | Poly [ADP-ribose] polymerase 1 | 1 |
| 18579376 | 10.1016/j.bmcl.2008.06.025 | Poly [ADP-ribose] polymerase 1 | 1 |
| 19125579 | 10.1021/jm800902t | Poly [ADP-ribose] polymerase 1 | 1 |
| 37484567 | 10.1039/d3md00117b | No relevant target | 1 |
| 37484567 | 10.1039/d3md00117b | Poly [ADP-ribose] polymerase 1 | 1 |
| 36155354 | 10.1016/j.ejmech.2022.114742 | Poly [ADP-ribose] polymerase 1 | 1 |
Data from ChEMBL 36 via Core Engine