Compound Detail
CHEMBL4169012
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
N#Cc1ccccc1N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)cc(F)c2F)CC1
Basic Information
| ChEMBL ID | CHEMBL4169012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYKXCWULIIPAOP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
485.5
MW (Da)
3.63
ALogP
5
HBA
1
HBD
93.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 10.7 | 10.7 | 0.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.06 | 8.06 | 8.8 | 1 |
| V79 CHEMBL614074 | IC50 | 5.36 | 5.36 | 4336.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 0.02 | nM | 10.7 | Inhibition of PARP1 (unknown origin) by ELISA | 28692916 |
| Unchecked | IC50 | = | 8.8 | nM | 8.06 | Cytotoxicity against BRCA2 deficient Chinese hamster VC8 cells after 3 days by C... | 28692916 |
| V79 | IC50 | = | 4336.1 | nM | 5.36 | Cytotoxicity against BRCA2 expressing Chinese hamster V79 cells after 3 days by ... | 28692916 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28692916 | 10.1016/j.ejmech.2017.06.053 | Poly [ADP-ribose] polymerase 1 | 1 |
| 28692916 | 10.1016/j.ejmech.2017.06.053 | MDA-MB-436 | 1 |
| 28692916 | 10.1016/j.ejmech.2017.06.053 | Unchecked | 1 |
| 28692916 | 10.1016/j.ejmech.2017.06.053 | V79 | 1 |
| 28692916 | 10.1016/j.ejmech.2017.06.053 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine