Compound Detail
CHEMBL3810179
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Basic Information
| ChEMBL ID | CHEMBL3810179 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVXGFIWLFZMBCJ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
368.4
MW (Da)
4.09
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.97 | 4.97 | 10800.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 4.79 | 4.79 | 16100.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.64 | 4.64 | 23100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of recombinant human PTP1B (1 to 321 residues) expressed in Escherich... | 32196343 |
| MCF7 | IC50 | = | 7300.0 | nM | 5.14 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... | 26841168 |
| HepG2 | IC50 | = | 10800.0 | nM | 4.97 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... | 26841168 |
| SW480 | IC50 | = | 16100.0 | nM | 4.79 | Cytotoxicity against human SW480 cells assessed as reduction in cell viability a... | 26841168 |
| A549 | IC50 | = | 23100.0 | nM | 4.64 | Cytotoxicity against human A549 cells assessed as reduction in cell viability af... | 26841168 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26841168 | 10.1021/acs.jnatprod.5b00877 | HepG2 | 1 |
| 26841168 | 10.1021/acs.jnatprod.5b00877 | SW480 | 1 |
| 26841168 | 10.1021/acs.jnatprod.5b00877 | A549 | 1 |
| 26841168 | 10.1021/acs.jnatprod.5b00877 | MCF7 | 1 |
| 26841168 | 10.1021/acs.jnatprod.5b00877 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 32196343 | 10.1021/acs.jnatprod.9b00262 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine