Compound Detail
CHEMBL260183
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Basic Information
| ChEMBL ID | CHEMBL260183 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGXBRUKMWQGOIE-AFHBHXEDSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
358.4
MW (Da)
3.19
ALogP
6
HBA
2
HBD
77.4
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.51 | 4.51 | 31100.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 4.43 | 4.43 | 37500.0 | 1 |
| BV-2 CHEMBL614781 | IC50 | 4.12 | 4.12 | 76190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 51.0 | nM | 7.29 | Antiproliferative activity against human HepG2 cells assessed as inhibition of c... | 37847948 |
| NON-PROTEIN TARGET | IC50 | = | 31100.0 | nM | 4.51 | Antineuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-... | 26774654 |
| PANC-1 | IC50 | = | 37500.0 | nM | 4.43 | Cytotoxicity against human PANC1 cells after 72 hrs by WST8 assay | 28495081 |
| BV-2 | IC50 | = | 76190.0 | nM | 4.12 | Antineuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-... | 28911817 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28218000 | 10.1021/acs.jnatprod.6b01141 | Neutrophil | 4 |
| 28911817 | 10.1016/j.bmcl.2017.08.047 | BV-2 | 2 |
| 29116780 | 10.1021/acs.jnatprod.7b00457 | No relevant target | 2 |
| 30207720 | 10.1021/acs.jnatprod.8b00450 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 26774654 | 10.1016/j.bmcl.2016.01.008 | ADMET | 1 |
| 26774654 | 10.1016/j.bmcl.2016.01.008 | NON-PROTEIN TARGET | 1 |
| 28495081 | 10.1016/j.bmcl.2017.04.087 | PANC-1 | 1 |
| 29116780 | 10.1021/acs.jnatprod.7b00457 | Alpha glucosidase | 1 |
| 29116780 | 10.1021/acs.jnatprod.7b00457 | Acetylcholinesterase | 1 |
| 28319389 | 10.1021/acs.jnatprod.6b00950 | 17-beta-hydroxysteroid dehydrogenase type 2 | 1 |
| 27481560 | 10.1016/j.bmcl.2016.07.044 | Sucrase-isomaltase, intestinal | 1 |
| 37847948 | 10.1016/j.bmc.2023.117486 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine