Compound Detail
CHEMBL461628
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Basic Information
| ChEMBL ID | CHEMBL461628 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUGAUFMQYWZJAB-FPLPWBNLSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
1
Known Names
Molecular Properties
318.5
MW (Da)
6.51
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.75 | 5.75 | 1760.0 | 1 |
| HCT-8 CHEMBL613510 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| BGC-823 CHEMBL614526 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.73 | 5.73 | 1850.0 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 5.73 | 5.73 | 1860.0 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 CHEMBL5566 | IC50 | 4.52 | 4.52 | 30030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 1760.0 | nM | 5.75 | Cytotoxicity against human A549 cells after 96 hrs by MTT assay | 17125236 |
| BGC-823 | IC50 | = | 1800.0 | nM | 5.75 | Cytotoxicity against human BGC-823 cells after 96 hrs by MTT assay | 17125236 |
| HCT-8 | IC50 | = | 1800.0 | nM | 5.75 | Cytotoxicity against human HCT8 cells after 96 hrs by MTT assay | 17125236 |
| A2780 | IC50 | = | 1850.0 | nM | 5.73 | Cytotoxicity against human A2780 cells after 96 hrs by MTT assay | 17125236 |
| Bel-7402 | IC50 | = | 1860.0 | nM | 5.73 | Cytotoxicity against human Bel-7402 cells after 96 hrs by MTT assay | 17125236 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of recombinant HIV1 Protease | 26799988 |
| 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 | IC50 | = | 30030.0 | nM | 4.52 | Inhibition of bovine brain PI-PLCgamma1 | 9677265 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8021657 | 10.1021/np50106a021 | Tyrosinase | 3 |
| 8277313 | 10.1021/np50100a012 | Saccharomyces cerevisiae | 3 |
| 8277313 | 10.1021/np50100a012 | Bacillus subtilis | 2 |
| 8277313 | 10.1021/np50100a012 | Priestia megaterium | 2 |
| 8277313 | 10.1021/np50100a012 | Niallia circulans | 2 |
| 8277313 | 10.1021/np50100a012 | Bacillus licheniformis | 2 |
| 8277313 | 10.1021/np50100a012 | Botrytis cinerea | 2 |
| 8277313 | 10.1021/np50100a012 | Enterococcus faecalis | 2 |
| 8277313 | 10.1021/np50100a012 | Pseudomonas reptilivorous | 1 |
| 8277313 | 10.1021/np50100a012 | Salmonella | 1 |
| 8277313 | 10.1021/np50100a012 | Proteus | 1 |
| 8277313 | 10.1021/np50100a012 | Pseudomonas fluorescens | 1 |
| 26799988 | 10.1021/acs.jmedchem.5b01697 | Human immunodeficiency virus type 1 protease | 1 |
| 8277313 | 10.1021/np50100a012 | Escherichia coli | 1 |
| 8277313 | 10.1021/np50100a012 | Alcaligenes faecalis | 1 |
| 9677265 | 10.1021/np970367q | A549 | 1 |
| 9677265 | 10.1021/np970367q | SK-OV-3 | 1 |
| 9677265 | 10.1021/np970367q | HCT-15 | 1 |
| 9677265 | 10.1021/np970367q | HT1197 | 1 |
| 9677265 | 10.1021/np970367q | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine