Compound Detail
CHEMBL4751495
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CC(C#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F)C1COC1
Basic Information
| ChEMBL ID | CHEMBL4751495 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAKHWYXRXADBMY-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
638.7
MW (Da)
4.80
ALogP
8
HBA
2
HBD
137.4
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain CHEMBL4835 | IC50 | 8.0 | 6.7775 | 10.0 | 4 |
| A673 CHEMBL614517 | IC50 | 5.93 | 5.93 | 1177.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.91 | 5.91 | 1236.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain | IC50 | = | 10.0 | nM | 8.0 | Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincub... | 32902275 |
| L-lactate dehydrogenase A chain | IC50 | = | 84.0 | nM | 7.08 | Inhibition of GS[HiBiT]GS-tagged LDHA (unknown origin) expressed in HEK-293T cel... | 32902275 |
| L-lactate dehydrogenase A chain | IC50 | = | 898.0 | nM | 6.05 | Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate pro... | 32902275 |
| L-lactate dehydrogenase A chain | IC50 | = | 1052.0 | nM | 5.98 | Inhibition of LDHA in human A673 cells assessed as decrease in lactate productio... | 32902275 |
| A673 | IC50 | = | 1177.0 | nM | 5.93 | Cytotoxicity against human A673 cells assessed as reduction in cell viability af... | 32902275 |
| MIA PaCa-2 | IC50 | = | 1236.0 | nM | 5.91 | Cytotoxicity against human MIA PaCa-2 cells assessed as reduction in cell viabil... | 32902275 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32902275 | 10.1021/acs.jmedchem.0c00916 | L-lactate dehydrogenase A chain | 4 |
| 32902275 | 10.1021/acs.jmedchem.0c00916 | Unchecked | 3 |
| 32902275 | 10.1021/acs.jmedchem.0c00916 | A673 | 1 |
| 32902275 | 10.1021/acs.jmedchem.0c00916 | MIA PaCa-2 | 1 |
| 32902275 | 10.1021/acs.jmedchem.0c00916 | L-lactate dehydrogenase B chain | 1 |
Data from ChEMBL 36 via Core Engine