Compound Detail
CHEMBL5419303
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CNCc1ccc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)o1
Basic Information
| ChEMBL ID | CHEMBL5419303 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHASMVZDHXHVLB-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
513.5
MW (Da)
2.88
ALogP
8
HBA
2
HBD
121.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 9.07 | 9.07 | 0.9 | 1 |
| CAPAN-1 CHEMBL614536 | IC50 | 6.3 | 5.82 | 499.9 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.21 | 5.21 | 6148.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 0.86 | nM | 9.07 | Inhibition of PARP1 (unknown origin) using histone as substrate by ELISA | 37605459 |
| CAPAN-1 | IC50 | = | 499.93 | nM | 6.3 | Antiproliferative activity against human CAPAN-1 cells assessed as cell prolifer... | 37605459 |
| CAPAN-1 | IC50 | = | 4604.26 | nM | 5.34 | Antiproliferative activity against human Talazoparib-resistant CAPAN-1 cells ass... | 37605459 |
| Unchecked | IC50 | = | 6148.25 | nM | 5.21 | Antiproliferative activity against human Olaparib-resistant CAPAN-1 cells assess... | 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