Compound Detail
CHEMBL4467991
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C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1CCc1cc(Cl)ccc1-2
Basic Information
| ChEMBL ID | CHEMBL4467991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MECFFGDOQWOPHD-ZJNRKIDTSA-N |
1
Targets
3
Activities
1
Assay Types
7
PK Parameters
2
Publications
0
Known Names
Molecular Properties
456.9
MW (Da)
4.27
ALogP
7
HBA
1
HBD
85.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 8.64 | 7.91 | 2.3 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1836.32 | ng.hr.mL-1 | Mus musculus |
| AUC | 327.6 | ng.hr.mL-1 | Mus musculus |
| CL | 50.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 932.0 | nM | Mus musculus |
| F | 117.0 | % | Mus musculus |
| T1/2 | 3.4 | hr | Mus musculus |
| T1/2 | 1.7 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 2.3 | nM | 8.64 | Inhibition of recombinant human C-terminal His8-tagged IDH1 R132H mutant express... | 31561044 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 15.3 | nM | 7.82 | Inhibition of recombinant human C-terminal His8-tagged IDH1 R132C mutant express... | 31561044 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 53.7 | nM | 7.27 | Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2... | 31561044 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31561044 | 10.1016/j.ejmech.2019.111694 | ADMET | 8 |
| 31561044 | 10.1016/j.ejmech.2019.111694 | Isocitrate dehydrogenase [NADP] cytoplasmic | 4 |
Data from ChEMBL 36 via Core Engine