Compound Detail
CHEMBL4859303
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NS(=O)(=O)c1ccc(Cc2c(-c3cccc(OCc4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
Basic Information
| ChEMBL ID | CHEMBL4859303 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGSZOUOYMONWDK-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
618.7
MW (Da)
5.60
ALogP
8
HBA
2
HBD
137.4
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.72
Kd 1 meas. best 10.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain CHEMBL4835 | Kd | 10.8 | 10.8 | 0.0 | 1 |
| L-lactate dehydrogenase A chain CHEMBL4835 | IC50 | 7.72 | 6.7033 | 19.0 | 3 |
| A673 CHEMBL614517 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| L-lactate dehydrogenase B chain CHEMBL4940 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.04667 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain | Kd | = | 0.016 | nM | 10.8 | Binding affinity to LDHA (unknown origin) by SPR analysis | 33771585 |
| L-lactate dehydrogenase A chain | IC50 | = | 19.0 | nM | 7.72 | Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincub... | 33771585 |
| A673 | IC50 | = | 420.0 | nM | 6.38 | Cytotoxicity against human A673 cells assessed as reduction in cell viability in... | 33771585 |
| L-lactate dehydrogenase A chain | IC50 | = | 590.0 | nM | 6.23 | Inhibition of LDHA in human A673 cells assessed as reduction in lactate producti... | 33771585 |
| L-lactate dehydrogenase A chain | IC50 | = | 690.0 | nM | 6.16 | Inhibition of LDHA in human MIA PaCa2 cells assessed as reduction in lactate pro... | 33771585 |
| MIA PaCa-2 | IC50 | = | 1400.0 | nM | 5.85 | Cytotoxicity against human MIA PaCa-2 cells assessed as reduction in cell viabil... | 33771585 |
| L-lactate dehydrogenase B chain | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of recombinant human LDHB using sodium pyruvate as substrate preincub... | 33771585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33771585 | 10.1016/j.bmcl.2021.127974 | L-lactate dehydrogenase A chain | 4 |
| 33771585 | 10.1016/j.bmcl.2021.127974 | ADMET | 2 |
| 33771585 | 10.1016/j.bmcl.2021.127974 | A673 | 1 |
| 33771585 | 10.1016/j.bmcl.2021.127974 | L-lactate dehydrogenase B chain | 1 |
| 33771585 | 10.1016/j.bmcl.2021.127974 | MIA PaCa-2 | 1 |
| 33771585 | 10.1016/j.bmcl.2021.127974 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine