Compound Detail
CHEMBL1611057
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Basic Information
| ChEMBL ID | CHEMBL1611057 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RIPHDHWMTNAYTM-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
412.4
MW (Da)
2.91
ALogP
6
HBA
0
HBD
76.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.72
EC50 1 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain CHEMBL4835 | EC50 | 5.43 | 5.43 | 3700.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.72 | 4.72 | 18900.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 4.61 | 4.61 | 24500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain | EC50 | = | 3700.0 | nM | 5.43 | Inhibition of recombinant human full-length N-terminal His-tagged LDHA (1 to 332... | 31129449 |
| A549 | IC50 | = | 18900.0 | nM | 4.72 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 31129449 |
| MIA PaCa-2 | IC50 | = | 24500.0 | nM | 4.61 | Antiproliferative activity against human MIAPaCa2 cells assessed as reduction in... | 31129449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31129449 | 10.1016/j.ejmech.2019.05.033 | L-lactate dehydrogenase A chain | 1 |
| 31129449 | 10.1016/j.ejmech.2019.05.033 | MIA PaCa-2 | 1 |
| 31129449 | 10.1016/j.ejmech.2019.05.033 | A549 | 1 |
Data from ChEMBL 36 via Core Engine