Compound Detail
CHEMBL5193574
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CC(C)(C)OC(=O)NC1CCN(Cc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL5193574 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYKOIMZZEJVBFT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
4.75
ALogP
4
HBA
3
HBD
86.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.93 | 8.93 | 1.2 | 1 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 1.17 | nM | 8.93 | Inhibition of human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA | 34656898 |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 8.04 | nM | 8.1 | Inhibition of human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA | 34656898 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34656898 | 10.1016/j.ejmech.2021.113898 | Poly [ADP-ribose] polymerase 1 | 2 |
| 34656898 | 10.1016/j.ejmech.2021.113898 | Poly [ADP-ribose] polymerase 2 | 2 |
| 34656898 | 10.1016/j.ejmech.2021.113898 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine