Compound Detail
CHEMBL5277536
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Basic Information
| ChEMBL ID | CHEMBL5277536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMSFQBOKDFFFTQ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
338.4
MW (Da)
3.41
ALogP
3
HBA
1
HBD
43.8
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NADP-dependent malic enzyme, mitochondrial CHEMBL6182 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| NADP-dependent malic enzyme CHEMBL3495 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| NAD-dependent malic enzyme, mitochondrial CHEMBL5291602 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| BXPC-3 CHEMBL614530 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NADP-dependent malic enzyme, mitochondrial | IC50 | = | 120.0 | nM | 6.92 | Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-mala... | 36655126 |
| NADP-dependent malic enzyme | IC50 | = | 150.0 | nM | 6.82 | Inhibition of His-tagged human recombinant full length ME1 using L-malate and be... | 36655126 |
| NAD-dependent malic enzyme, mitochondrial | IC50 | = | 270.0 | nM | 6.57 | Inhibition of His-tagged human recombinant full length ME2 using L-malate and be... | 36655126 |
| BXPC-3 | IC50 | = | 5200.0 | nM | 5.28 | Antiproliferative activity against SMAD4/ME2-null human BXPC-3 cells assessed as... | 36655126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36655126 | 10.1021/acsmedchemlett.2c00369 | BXPC-3 | 2 |
| 36655126 | 10.1021/acsmedchemlett.2c00369 | NADP-dependent malic enzyme, mitochondrial | 1 |
| 36655126 | 10.1021/acsmedchemlett.2c00369 | NAD-dependent malic enzyme, mitochondrial | 1 |
| 36655126 | 10.1021/acsmedchemlett.2c00369 | NADP-dependent malic enzyme | 1 |
| 36655126 | 10.1021/acsmedchemlett.2c00369 | HCE-T | 1 |
| 36655126 | 10.1021/acsmedchemlett.2c00369 | HUVEC | 1 |
| 36655126 | 10.1021/acsmedchemlett.2c00369 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine