Compound Detail
CHEMBL5425749
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C=CS(=O)(=O)NC1CCN(c2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL5425749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUPHYBXQUOQKRE-HTAPYJJXSA-N |
1
Targets
4
Activities
2
Assay Types
13
PK Parameters
5
Publications
0
Known Names
Molecular Properties
532.6
MW (Da)
3.80
ALogP
8
HBA
2
HBD
116.8
PSA (Ų)
0.50
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.33
Ki 1 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 8.33 | 7.58 | 4.7 | 3 |
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | Ki | 7.43 | 7.43 | 37.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 267.61 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 36.31 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 399.93 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 4337.32 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 374.92 | nM | Rattus norvegicus |
| Cmax | 165.46 | nM | Rattus norvegicus |
| F | 9.26 | % | Rattus norvegicus |
| T1/2 | 0.16 | hr | Rattus norvegicus |
| T1/2 | 0.3 | hr | Rattus norvegicus |
| Tmax | 0.03 | hr | Rattus norvegicus |
| Tmax | 0.25 | hr | Rattus norvegicus |
| Vd | 5.391 | L.kg-1 | Rattus norvegicus |
| Vd | 118.88 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 4.7 | nM | 8.33 | Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli B... | 37209613 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 28.0 | nM | 7.55 | Inhibition of IDH1 R132H mutant (unknown origin) expressed in HEK293T cells asse... | 37209613 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | Ki | = | 37.0 | nM | 7.43 | Reversible binding affinity to IDH1 R132H mutant (unknown origin) expressed in E... | 37209613 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 139.0 | nM | 6.86 | Inhibition of IDH1 R132C mutant (unknown origin) expressed in Escherichia coli B... | 37209613 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37209613 | 10.1016/j.ejmech.2023.115411 | ADMET | 13 |
| 37209613 | 10.1016/j.ejmech.2023.115411 | Isocitrate dehydrogenase [NADP] cytoplasmic | 7 |
| 37209613 | 10.1016/j.ejmech.2023.115411 | Isocitrate dehydrogenase [NADP], mitochondrial | 3 |
| 37209613 | 10.1016/j.ejmech.2023.115411 | Unchecked | 2 |
| 37209613 | 10.1016/j.ejmech.2023.115411 | HT-1080 | 1 |
Data from ChEMBL 36 via Core Engine