Compound Detail
CHEMBL5633982
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3ccccn3)n21
Basic Information
| ChEMBL ID | CHEMBL5633982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRCINOGPJFNNCP-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
495.5
MW (Da)
3.52
ALogP
7
HBA
1
HBD
109.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CAPAN-1 CHEMBL614536 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.01 | 6.685 | 97.0 | 2 |
| Olaparib-resistant CAPAN-1 CHEMBL6066794 | IC50 | 6.54 | 6.54 | 292.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.76 | 4.76 | 17400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CAPAN-1 | IC50 | = | 1.0 | nM | 9.0 | Antiproliferative activity against human CAPAN-1 BRCA2-/- cells assessed as inhi... | 37567056 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis | 37567056 |
| Unchecked | IC50 | = | 97.0 | nM | 7.01 | Antiproliferative activity against human Talazoparib-resistant CAPAN-1 cells ass... | 37567056 |
| Olaparib-resistant CAPAN-1 | IC50 | = | 292.0 | nM | 6.54 | Antiproliferative activity against human Olaparib-resistant CAPAN-1 cells assess... | 37567056 |
| Unchecked | IC50 | = | 437.0 | nM | 6.36 | Antiproliferative activity against human Simmiparib-resistant CAPAN-1 cells asse... | 37567056 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 17400.0 | nM | 4.76 | 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