Compound Detail
CHEMBL4870960
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1ccc2nc3n(c2c1)CCN(C(=O)c1cc(Cc2n[nH]c(=O)c4ccccc24)ccc1F)C3
Basic Information
| ChEMBL ID | CHEMBL4870960 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIPDWZSAAUJOIQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
467.5
MW (Da)
3.97
ALogP
5
HBA
1
HBD
83.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 9.33 | 9.33 | 0.5 | 1 |
| HCT-116 CHEMBL394 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| HCC1937 CHEMBL1075458 | IC50 | 7.94 | 7.94 | 11.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 0.47 | nM | 9.33 | Inhibition of PARP1 (unknown origin) | 34091044 |
| HCT-116 | IC50 | = | 10.02 | nM | 8.0 | Antiproliferative activity against BRCA2-deficient human HCT116 cells assessed a... | 34091044 |
| HCC1937 | IC50 | = | 11.59 | nM | 7.94 | Antiproliferative activity against BRCA1-deficient human HCC1937 cells assessed ... | 34091044 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34091044 | 10.1016/j.bmcl.2021.128169 | Poly [ADP-ribose] polymerase 1 | 1 |
| 34091044 | 10.1016/j.bmcl.2021.128169 | HCT-116 | 1 |
| 34091044 | 10.1016/j.bmcl.2021.128169 | HCC1937 | 1 |
Data from ChEMBL 36 via Core Engine