Compound Detail
CHEMBL5201115
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O=C1NC(c2ccc(N3CCOCC3)cc2)(c2cccc(Oc3ccc(F)cc3)n2)CC(O)=C1Sc1ccccc1Cl
Basic Information
| ChEMBL ID | CHEMBL5201115 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACLGRUHBHYSZNM-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
604.1
MW (Da)
6.83
ALogP
7
HBA
2
HBD
83.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain CHEMBL4835 | IC50 | 8.74 | 8.085 | 1.8 | 2 |
| L-lactate dehydrogenase B chain CHEMBL4940 | IC50 | 8.66 | 7.865 | 2.2 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L-lactate dehydrogenase A chain | IC50 | = | 1.8 | nM | 8.74 | Inhibition of LDHA (unknown origin) | 35065235 |
| L-lactate dehydrogenase B chain | IC50 | = | 2.2 | nM | 8.66 | Inhibition of LDHB (unknown origin) | 35065235 |
| L-lactate dehydrogenase A chain | IC50 | = | 37.0 | nM | 7.43 | Inhibition of LDHA (unknown origin) | 35065235 |
| L-lactate dehydrogenase B chain | IC50 | = | 85.0 | nM | 7.07 | Inhibition of LDHB (unknown origin) | 35065235 |
| Unchecked | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of lactate production in human MIA PaCa-2 cells | 35065235 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35065235 | 10.1016/j.bmcl.2022.128576 | ADMET | 3 |
| 35065235 | 10.1016/j.bmcl.2022.128576 | L-lactate dehydrogenase A chain | 2 |
| 35065235 | 10.1016/j.bmcl.2022.128576 | L-lactate dehydrogenase B chain | 2 |
| 35065235 | 10.1016/j.bmcl.2022.128576 | Unchecked | 1 |
| 35065235 | 10.1016/j.bmcl.2022.128576 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine