Compound Detail
CHEMBL5631857
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CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C(F)(F)C(F)(F)F)n21
Basic Information
| ChEMBL ID | CHEMBL5631857 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLGWBSRQTVWQOE-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
536.4
MW (Da)
4.12
ALogP
6
HBA
1
HBD
96.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-436 CHEMBL4296465 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| CAPAN-1 CHEMBL614536 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.57 | 6.195 | 272.0 | 2 |
| Olaparib-resistant CAPAN-1 CHEMBL6066794 | IC50 | 5.75 | 5.75 | 1770.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-436 | IC50 | = | 1.9 | nM | 8.72 | Antiproliferative activity against human MDA-MB-436 BRCA1-/- cells assessed as i... | 37567056 |
| CAPAN-1 | IC50 | = | 2.5 | nM | 8.6 | Antiproliferative activity against human CAPAN-1 BRCA2-/- cells assessed as inhi... | 37567056 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 4.1 | nM | 8.39 | Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis | 37567056 |
| Unchecked | IC50 | = | 272.0 | nM | 6.57 | Antiproliferative activity against human Talazoparib-resistant CAPAN-1 cells ass... | 37567056 |
| Unchecked | IC50 | = | 1528.0 | nM | 5.82 | Antiproliferative activity against human Simmiparib-resistant CAPAN-1 cells asse... | 37567056 |
| Olaparib-resistant CAPAN-1 | IC50 | = | 1770.0 | nM | 5.75 | Antiproliferative activity against human Olaparib-resistant CAPAN-1 cells assess... | 37567056 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 40000.0 | nM | 4.4 | Inhibition of hERG | 37567056 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37567056 | 10.1016/j.ejmech.2023.115709 | Unchecked | 5 |
| 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 |
| 37567056 | 10.1016/j.ejmech.2023.115709 | Olaparib-resistant CAPAN-1 | 1 |
| 37567056 | 10.1016/j.ejmech.2023.115709 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine