Compound Detail
CHEMBL5423161
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CC(C1CCCCC1)N1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
Basic Information
| ChEMBL ID | CHEMBL5423161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADAAOWJCZJSQAB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
3.13
ALogP
5
HBA
1
HBD
95.5
PSA (Ų)
0.58
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 9.59 | 9.59 | 0.3 | 1 |
| MX1 CHEMBL613704 | IC50 | 8.44 | 8.44 | 3.6 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 0.26 | nM | 9.59 | Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) in... | 37843892 |
| MX1 | IC50 | = | 3.65 | nM | 8.44 | Cytotoxicity against human MX1 cells harbouring BRCA1 and BRCA2 assessed as inhi... | 37843892 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 4.92 | nM | 8.31 | Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) in... | 37843892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37843892 | 10.1021/acs.jmedchem.3c01152 | MX1 | 2 |
| 37843892 | 10.1021/acs.jmedchem.3c01152 | Poly [ADP-ribose] polymerase 1 | 1 |
| 37843892 | 10.1021/acs.jmedchem.3c01152 | Poly [ADP-ribose] polymerase 2 | 1 |
Data from ChEMBL 36 via Core Engine