Compound Detail
CHEMBL194754
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Basic Information
| ChEMBL ID | CHEMBL194754 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGDVTCNLNRCTHW-OWOJBTEDSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
211.3
MW (Da)
3.14
ALogP
2
HBA
2
HBD
46.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.52
Ki 1 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amyloid-beta precursor protein CHEMBL2487 | Ki | 7.02 | 7.02 | 95.0 | 1 |
| Capan-2 CHEMBL1075417 | IC50 | 5.52 | 5.52 | 3030.0 | 1 |
| ASPC1 CHEMBL612588 | IC50 | 5.49 | 5.49 | 3230.0 | 1 |
| BXPC-3 CHEMBL614530 | IC50 | 4.65 | 4.65 | 22500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amyloid-beta precursor protein | Ki | = | 95.0 | nM | 7.02 | Inhibition constant for I-125-IMPY binding to amyloid plaques in Alzheimers dise... | 16162001 |
| Capan-2 | IC50 | = | 3030.0 | nM | 5.52 | Anticancer activity against human Capan-2 cells assessed as cell growth inhibiti... | 32485531 |
| ASPC1 | IC50 | = | 3230.0 | nM | 5.49 | Anticancer activity against human ASPC1 cells assessed as cell growth inhibition... | 32485531 |
| BXPC-3 | IC50 | = | 22500.0 | nM | 4.65 | Anticancer activity against human BXPC-3 cells assessed as cell growth inhibitio... | 32485531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26402726 | 10.1016/j.ejmech.2015.09.014 | ADMET | 2 |
| 16162001 | 10.1021/jm050166g | Amyloid-beta precursor protein | 1 |
| 26402726 | 10.1016/j.ejmech.2015.09.014 | HEK293 | 1 |
| 26402726 | 10.1016/j.ejmech.2015.09.014 | MCF7 | 1 |
| 26402726 | 10.1016/j.ejmech.2015.09.014 | HT-29 | 1 |
| 32485531 | 10.1016/j.ejmech.2020.112356 | ASPC1 | 1 |
| 32485531 | 10.1016/j.ejmech.2020.112356 | BXPC-3 | 1 |
| 32485531 | 10.1016/j.ejmech.2020.112356 | Capan-2 | 1 |
Data from ChEMBL 36 via Core Engine