Compound Detail
CHEMBL4174278
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O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc(F)c1F)N1CCN(C(=O)C2CCCO2)CC1
Basic Information
| ChEMBL ID | CHEMBL4174278 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFRXRPJBRQUNFY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
482.5
MW (Da)
2.26
ALogP
5
HBA
1
HBD
95.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| MDA-MB-436 CHEMBL4296465 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.17 | 7.17 | 68.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 2.4 | nM | 8.62 | Inhibition of PARP1 (unknown origin) by ELISA | 28692916 |
| MDA-MB-436 | IC50 | = | 4.9 | nM | 8.31 | Antiproliferative activity against human MDA-MB-436 cells after 7 days by CCK8 o... | 28692916 |
| Unchecked | IC50 | = | 68.1 | nM | 7.17 | Cytotoxicity against BRCA2 deficient Chinese hamster VC8 cells after 3 days by C... | 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 |
Data from ChEMBL 36 via Core Engine