Compound Detail
CHEMBL5434068
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Cn1c(COc2ccc3c(=O)[nH]nc(Cc4ccc(F)c(C(=O)N5CCN(C(=O)C6CC6)CC5)c4)c3c2)cnc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL5434068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPFSDKHFNSBQIJ-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
589.6
MW (Da)
2.57
ALogP
9
HBA
1
HBD
156.6
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 6.97 | 6.97 | 108.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.47 | 4.47 | 33900.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 4.08 | 4.08 | 83600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 108.0 | nM | 6.97 | Inhibition of C-terminal His-tagged human recombinant PARP-1 (1 to 1014 residues... | 37484567 |
| Unchecked | IC50 | = | 33900.0 | nM | 4.47 | Cytotoxicity against CHO 51D1 cells with Rad51d knockout assessed as reduction i... | 37484567 |
| DLD-1 | IC50 | = | 83600.0 | nM | 4.08 | Cytotoxicity against human DLD-1 cells with BRCA2 knockout assessed as reduction... | 37484567 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37484567 | 10.1039/d3md00117b | Unchecked | 6 |
| 37484567 | 10.1039/d3md00117b | DLD-1 | 4 |
| 37484567 | 10.1039/d3md00117b | No relevant target | 2 |
| 37484567 | 10.1039/d3md00117b | ADMET | 2 |
| 37484567 | 10.1039/d3md00117b | Poly [ADP-ribose] polymerase 1 | 2 |
Data from ChEMBL 36 via Core Engine