Compound Detail
CHEMBL5222013
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CCOC(=O)Nc1nc2ccc(-c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)cc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL5222013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCSUGHIXMFUMOQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
4.76
ALogP
5
HBA
3
HBD
112.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 10.3 | 10.3 | 0.1 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Triosephosphate isomerase CHEMBL4880 | IC50 | 6.0 | 6.0 | 990.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 87591.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 26733.99 | nM | Mus musculus |
| T1/2 | 4.29 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 0.05 | nM | 10.3 | Inhibition of PARP2 (unknown origin) | 38823265 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of PARP1 (unknown origin) | 38823265 |
| Triosephosphate isomerase | IC50 | = | 990.0 | nM | 6.0 | Inhibition of TPI (unknown origin) | 38823265 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38823265 | 10.1016/j.ejmech.2024.116543 | ADMET | 3 |
| 38823265 | 10.1016/j.ejmech.2024.116543 | Triosephosphate isomerase | 1 |
| 38823265 | 10.1016/j.ejmech.2024.116543 | Poly [ADP-ribose] polymerase 1 | 1 |
| 38823265 | 10.1016/j.ejmech.2024.116543 | Poly [ADP-ribose] polymerase 2 | 1 |
Data from ChEMBL 36 via Core Engine