Compound Detail
CHEMBL4540440
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C[C@@H]1C(=O)C(C#N)=C[C@]2(c3ccccc3)c3nn(C(=O)c4ccccc4)cc3CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4540440 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UALACOPEMJMVGN-VAQYAFAPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
407.5
MW (Da)
4.09
ALogP
5
HBA
0
HBD
75.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 210.0 | nM | 6.68 | 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 | 4 |
| 30004704 | 10.1021/acs.jmedchem.8b00305 | ADMET | 4 |
| 30004704 | 10.1021/acs.jmedchem.8b00305 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine