Compound Detail
CHEMBL1782240
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Basic Information
| ChEMBL ID | CHEMBL1782240 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBJCQKZZWUEEQY-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
380.4
MW (Da)
5.08
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.54
Ki 2 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transcription factor p65 CHEMBL5533 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.05 | 5.05 | 8850.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 4.96 | 4.96 | 11100.0 | 1 |
| Alpha glucosidase CHEMBL3833502 | Ki | 4.72 | 4.72 | 19200.0 | 1 |
| Alpha glucosidase CHEMBL3833502 | IC50 | 4.59 | 4.59 | 25500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transcription factor p65 | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of NFkappa p65 in nuclear extract of human HeLa cells assessed as blo... | 21428375 |
| A549 | IC50 | = | 8850.0 | nM | 5.05 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 30684866 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 10500.0 | nM | 4.98 | Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherich... | 29306546 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 11100.0 | nM | 4.96 | Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherich... | 29306546 |
| Alpha glucosidase | Ki | = | 19200.0 | nM | 4.72 | Inhibition of alpha-glucosidase (unknown origin) using PNP-G as substrate by Dix... | 29306546 |
| Alpha glucosidase | IC50 | = | 25500.0 | nM | 4.59 | Inhibition of alpha-glucosidase (unknown origin) using PNP-G as substrate measur... | 29306546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29306546 | 10.1016/j.bmc.2017.12.043 | Alpha glucosidase | 3 |
| 29306546 | 10.1016/j.bmc.2017.12.043 | Tyrosine-protein phosphatase non-receptor type 1 | 3 |
| 21428375 | 10.1021/np200051j | HT-29 | 2 |
| 21428375 | 10.1021/np200051j | Transcription factor p65 | 1 |
| 30684866 | 10.1016/j.ejmech.2019.01.028 | A549 | 1 |
Data from ChEMBL 36 via Core Engine