Compound Detail
CHEMBL205135
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CC(C)(C)OC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)NCc1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4
Basic Information
| ChEMBL ID | CHEMBL205135 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SRANUYAZEUWXMY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
619.8
MW (Da)
5.26
ALogP
6
HBA
5
HBD
150.7
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 6.17 | 6.17 | 670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 670.0 | nM | 6.17 | Inhibition of recombinant human PARP1 | 16359865 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16359865 | 10.1016/j.bmcl.2005.11.086 | PC-12 | 2 |
| 16359865 | 10.1016/j.bmcl.2005.11.086 | Poly [ADP-ribose] polymerase 1 | 1 |
Data from ChEMBL 36 via Core Engine