Compound Detail
CHEMBL5404605
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N#Cc1ccc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)o1
Basic Information
| ChEMBL ID | CHEMBL5404605 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNVKYRXMEZSOTQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
495.5
MW (Da)
3.03
ALogP
8
HBA
1
HBD
133.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 9.64 | 9.64 | 0.2 | 1 |
| CAPAN-1 CHEMBL614536 | IC50 | 7.08 | 7.08 | 83.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 0.23 | nM | 9.64 | Inhibition of PARP1 (unknown origin) using histone as substrate by ELISA | 37605459 |
| CAPAN-1 | IC50 | = | 83.77 | nM | 7.08 | Antiproliferative activity against human CAPAN-1 cells assessed as cell prolifer... | 37605459 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37605459 | 10.1021/acs.jmedchem.3c00821 | CAPAN-1 | 2 |
| 37605459 | 10.1021/acs.jmedchem.3c00821 | Poly [ADP-ribose] polymerase 1 | 1 |
| 37605459 | 10.1021/acs.jmedchem.3c00821 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine