Compound Detail
CHEMBL121772
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Basic Information
| ChEMBL ID | CHEMBL121772 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LGERKUYJCZOBTB-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
214.2
MW (Da)
2.76
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.37
Ki 2 meas. best 4.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase CHEMBL4105941 | IC50 | 5.37 | 5.37 | 4290.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | Ki | 4.32 | 4.32 | 48000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase | IC50 | = | 4290.0 | nM | 5.37 | Inhibition of human ACMSD using ACMS substrate by spectrometry | 33369426 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 34000.0 | nM | 4.47 | Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli... | 24582986 |
| Dihydrofolate reductase | Ki | = | 48000.0 | nM | 4.32 | Inhibition of human DHFR in presence of DHF and NADPH by UV-vis spectrometry by ... | 32658475 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303304 | U2OS | 6 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 6 |
| 14711308 | 10.1021/jm030347n | Transthyretin | 3 |
| 33369426 | 10.1021/acs.jmedchem.0c01762 | 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase | 3 |
| 28625364 | 10.1016/j.bmcl.2017.05.080 | Transthyretin | 2 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 2 |
| - | 10.6019/CHEMBL5308504 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5308504 | Peregrin | 1 |
| - | 10.6019/CHEMBL5308504 | Fibroblast growth factor receptor 3 | 1 |
| - | 10.6019/CHEMBL5308504 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5308504 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5308504 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5308504 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5308504 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5308504 | Casein kinase I isoform delta | 1 |
| 32658475 | 10.1021/acs.jmedchem.0c00546 | Dihydrofolate reductase | 1 |
| 309947 | 10.1021/jm00209a001 | Rattus norvegicus | 1 |
| 24582986 | 10.1016/j.bmcl.2014.02.010 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 19888756 | 10.1021/jm9012592 | Unchecked | 1 |
| 17692525 | 10.1016/j.bmc.2007.07.010 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine