Compound Detail
CHEMBL5631710
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COc1cccc(-c2nnc3n2C(C)CN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)n1
Basic Information
| ChEMBL ID | CHEMBL5631710 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFMRDHKVQWDRIC-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
525.5
MW (Da)
3.53
ALogP
8
HBA
1
HBD
118.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Olaparib-resistant CAPAN-1 CHEMBL6066794 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.76 | 4.76 | 17500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Olaparib-resistant CAPAN-1 | IC50 | = | 0.3 | nM | 9.52 | Antiproliferative activity against human Olaparib-resistant CAPAN-1 cells assess... | 37567056 |
| Unchecked | IC50 | = | 0.3 | nM | 9.52 | Antiproliferative activity against human Simmiparib-resistant CAPAN-1 cells asse... | 37567056 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 0.6 | nM | 9.22 | Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis | 37567056 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 17500.0 | nM | 4.76 | Inhibition of hERG | 37567056 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37567056 | 10.1016/j.ejmech.2023.115709 | CAPAN-1 | 15 |
| 37567056 | 10.1016/j.ejmech.2023.115709 | Olaparib-resistant CAPAN-1 | 11 |
| 37567056 | 10.1016/j.ejmech.2023.115709 | Unchecked | 2 |
| 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 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine