Compound Detail
CHEMBL5572774
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COC[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3COC[C@H]2C1)Oc1cn[nH]c(=O)c1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5572774 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NESGTHMMTPBCAG-SJORKVTESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
595.5
MW (Da)
2.25
ALogP
9
HBA
1
HBD
119.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein mono-ADP-ribosyltransferase TIPARP CHEMBL2380188 | IC50 | 8.24 | 8.24 | 5.7 | 1 |
| NCI-H1373 CHEMBL4296389 | IC50 | 7.35 | 7.35 | 44.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein mono-ADP-ribosyltransferase TIPARP | IC50 | = | 5.7 | nM | 8.24 | Inhibition of PARP7 (unknown origin) incubated for 1 hr by chemiluminescence bas... | 38277917 |
| NCI-H1373 | IC50 | = | 44.7 | nM | 7.35 | Antiproliferative activity against human NCI-H1373 cells incubated for 4 days by... | 38277917 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38277917 | 10.1016/j.ejmech.2024.116160 | Protein mono-ADP-ribosyltransferase TIPARP | 1 |
| 38277917 | 10.1016/j.ejmech.2024.116160 | NCI-H1373 | 1 |
Data from ChEMBL 36 via Core Engine