Compound Detail
CHEMBL5417924
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O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccc(C(F)(F)CO)o2)C1
Basic Information
| ChEMBL ID | CHEMBL5417924 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXFBUAMALVUULQ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
550.5
MW (Da)
3.24
ALogP
8
HBA
2
HBD
130.1
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.25 | 8.25 | 5.7 | 1 |
| CAPAN-1 CHEMBL614536 | IC50 | 7.8 | 7.37 | 15.9 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.86 | 6.86 | 137.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 5.67 | nM | 8.25 | Inhibition of PARP1 (unknown origin) using histone as substrate by ELISA | 37605459 |
| CAPAN-1 | IC50 | = | 15.93 | nM | 7.8 | Antiproliferative activity against human CAPAN-1 cells assessed as cell prolifer... | 37605459 |
| CAPAN-1 | IC50 | = | 114.61 | nM | 6.94 | Antiproliferative activity against human Talazoparib-resistant CAPAN-1 cells ass... | 37605459 |
| Unchecked | IC50 | = | 137.1 | nM | 6.86 | 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