Compound Detail
CHEMBL5632428
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CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3cnn(C)c3)n21
Basic Information
| ChEMBL ID | CHEMBL5632428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDMWHDVENDJKEQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
498.5
MW (Da)
2.86
ALogP
8
HBA
1
HBD
114.6
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| MDA-MB-436 CHEMBL4296465 | IC50 | 7.68 | 7.68 | 21.1 | 1 |
| CAPAN-1 CHEMBL614536 | IC50 | 6.66 | 6.66 | 218.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 2.8 | nM | 8.55 | Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis | 37567056 |
| MDA-MB-436 | IC50 | = | 21.1 | nM | 7.68 | Antiproliferative activity against human MDA-MB-436 BRCA1-/- cells assessed as i... | 37567056 |
| CAPAN-1 | IC50 | = | 218.0 | nM | 6.66 | Antiproliferative activity against human CAPAN-1 BRCA2-/- cells assessed as inhi... | 37567056 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37567056 | 10.1016/j.ejmech.2023.115709 | Poly [ADP-ribose] polymerase 1 | 1 |
| 37567056 | 10.1016/j.ejmech.2023.115709 | MDA-MB-436 | 1 |
| 37567056 | 10.1016/j.ejmech.2023.115709 | CAPAN-1 | 1 |
Data from ChEMBL 36 via Core Engine