Compound Detail
CHEMBL5403434
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Basic Information
| ChEMBL ID | CHEMBL5403434 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NELCYCRWLHUALS-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
6
PK Parameters
8
Publications
0
Known Names
Molecular Properties
379.4
MW (Da)
3.51
ALogP
7
HBA
1
HBD
89.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CFPAC-1 CHEMBL613506 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Panc02 CHEMBL4483283 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| PaTu 8988t CHEMBL4296488 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 6.31 | 6.31 | 487.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 15.6 | mL.min-1.g-1 | Homo sapiens |
| CL | 9.6 | mL.min-1.g-1 | Homo sapiens |
| CL | 48.7 | mL.min-1.g-1 | Mus musculus |
| CL | 61.3 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 1.478 | hr | Homo sapiens |
| T1/2 | 0.475 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CFPAC-1 | IC50 | = | 3.0 | nM | 8.52 | Antiproliferative activity against human CFPAC-1 cells assessed as inhibition of... | 36122549 |
| MIA PaCa-2 | IC50 | = | 11.0 | nM | 7.96 | Antiproliferative activity against human MIA PaCa-2 cells assessed as inhibition... | 36122549 |
| Panc02 | IC50 | = | 19.0 | nM | 7.72 | Antiproliferative activity against mouse Panc02 cells assessed as inhibition of ... | 36122549 |
| PaTu 8988t | IC50 | = | 37.0 | nM | 7.43 | Antiproliferative activity against human PaTu 8988t cells assessed as inhibition... | 36122549 |
| L02 | IC50 | = | 487.0 | nM | 6.31 | Antiproliferative activity against human L02 cells assessed as inhibition of cel... | 36122549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36122549 | 10.1016/j.ejmech.2022.114708 | CFPAC-1 | 21 |
| 36122549 | 10.1016/j.ejmech.2022.114708 | ADMET | 8 |
| 36122549 | 10.1016/j.ejmech.2022.114708 | Panc02 | 3 |
| 36122549 | 10.1016/j.ejmech.2022.114708 | Unchecked | 3 |
| 36122549 | 10.1016/j.ejmech.2022.114708 | L02 | 2 |
| 36122549 | 10.1016/j.ejmech.2022.114708 | MIA PaCa-2 | 2 |
| 36122549 | 10.1016/j.ejmech.2022.114708 | PaTu 8988t | 2 |
| 36122549 | 10.1016/j.ejmech.2022.114708 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine