Compound Detail
CHEMBL5556439
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Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(NCCN5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)ccc34)n2)cn1
Basic Information
| ChEMBL ID | CHEMBL5556439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVLYHUFCIAZHEC-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
754.8
MW (Da)
4.11
ALogP
12
HBA
2
HBD
156.2
PSA (Ų)
0.19
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.49 | 7.49 | 32.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 32.2 | nM | 7.49 | Inhibition of PARP1 (unknown origin) using histone as substrate incubated for 45... | 38477575 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38477575 | 10.1021/acs.jmedchem.4c00077 | Poly [ADP-ribose] polymerase 1 | 1 |
| 38477575 | 10.1021/acs.jmedchem.4c00077 | Hepatocyte growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine