Compound Detail
CHEMBL4551778
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C[C@@H]1C(=O)C(C#N)C[C@]2(c3ccccc3)c3nc(Nc4ccccc4)ncc3CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4551778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJPWPENZDAACRJ-BXZAVOJSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
408.5
MW (Da)
4.82
ALogP
5
HBA
1
HBD
78.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 5.75 | 5.75 | 1770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 1770.0 | nM | 5.75 | Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) e... | 30004704 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30004704 | 10.1021/acs.jmedchem.8b00305 | Isocitrate dehydrogenase [NADP] cytoplasmic | 1 |
| 30004704 | 10.1021/acs.jmedchem.8b00305 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine