Compound Detail
CHEMBL5406119
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CCC(CC)N1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
Basic Information
| ChEMBL ID | CHEMBL5406119 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKXCQZQWHUTWSY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
466.5
MW (Da)
2.35
ALogP
5
HBA
1
HBD
95.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MX1 CHEMBL613704 | IC50 | 9.19 | 9.19 | 0.7 | 1 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 316.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 340.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 1103.94 | nM | Mus musculus |
| MRT | 0.7 | hr | Mus musculus |
| T1/2 | 0.51 | hr | Mus musculus |
| Tmax | 0.08 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MX1 | IC50 | = | 0.65 | nM | 9.19 | Cytotoxicity against human MX1 cells harbouring BRCA1 and BRCA2 assessed as inhi... | 37843892 |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 0.79 | nM | 9.1 | Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) in... | 37843892 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 3.86 | nM | 8.41 | 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 | ADMET | 7 |
| 37843892 | 10.1021/acs.jmedchem.3c01152 | Poly [ADP-ribose] polymerase 1 | 2 |
| 37843892 | 10.1021/acs.jmedchem.3c01152 | MX1 | 2 |
| 37843892 | 10.1021/acs.jmedchem.3c01152 | Poly [ADP-ribose] polymerase 2 | 1 |
| 37843892 | 10.1021/acs.jmedchem.3c01152 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine