Compound Detail
CHEMBL4088099
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Basic Information
| ChEMBL ID | CHEMBL4088099 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCUZOQMNQONIMX-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
420.5
MW (Da)
5.27
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.50
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.83 | 5.83 | 1480.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.45 | 5.45 | 3540.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.14 | 5.14 | 7270.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 5.1 | 5.1 | 7870.0 | 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 | = | 1480.0 | nM | 5.83 | Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate... | 28522265 |
| HepG2 | IC50 | = | 3540.0 | nM | 5.45 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... | 28522265 |
| MCF7 | IC50 | = | 7270.0 | nM | 5.14 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... | 28522265 |
| SW480 | IC50 | = | 7870.0 | nM | 5.1 | Cytotoxicity against human SW480 cells assessed as reduction in cell viability a... | 28522265 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28522265 | 10.1016/j.bmc.2017.05.009 | MCF7 | 2 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | SW480 | 2 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | HepG2 | 2 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | L02 | 2 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | HEK-293T | 2 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | RAW264.7 | 1 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | Unchecked | 1 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | Mushroom tyrosinase | 1 |
| 28835349 | 10.1016/j.bmc.2017.08.018 | Nuclear factor erythroid 2-related factor 2 | 1 |
Data from ChEMBL 36 via Core Engine