Compound Detail
CHEMBL4105580
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Basic Information
| ChEMBL ID | CHEMBL4105580 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDYJWTSPTOUSRF-MFOYZWKCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
368.9
MW (Da)
4.67
ALogP
4
HBA
1
HBD
51.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 5.87 | 5.87 | 1340.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.33 | 5.33 | 4720.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 1340.0 | nM | 5.87 | Inhibition of PARP1 (unknown origin) using activated DNA as substrate measured a... | 28438542 |
| Unchecked | IC50 | = | 4720.0 | nM | 5.33 | Inhibition of goat lenses ALR2 using glyceraldehyde as substrate measured for 5 ... | 28438542 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28438542 | 10.1016/j.bmcl.2017.04.038 | Poly [ADP-ribose] polymerase 1 | 1 |
| 28438542 | 10.1016/j.bmcl.2017.04.038 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine