Compound Detail
CHEMBL3909586
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C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1cn(-c2ccc(C(F)F)cc2)cn1
Basic Information
| ChEMBL ID | CHEMBL3909586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJYKUROAIMWHTJ-GDZNZVCISA-N |
1
Targets
4
Activities
1
Assay Types
10
PK Parameters
5
Publications
0
Known Names
Molecular Properties
446.4
MW (Da)
4.46
ALogP
7
HBA
1
HBD
85.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 9.0 | 8.705 | 1.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6696.45 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | - | - | Mus musculus |
| CL | 72.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 63.0 | mL.min-1.g-1 | Mus musculus |
| CL | 20.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | - | - | Mus musculus |
| F | 82.0 | % | Rattus norvegicus |
| F | - | % | Mus musculus |
| Fu | 0.95 | - | Rattus norvegicus |
| Fu | 0.92 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 1.0 | nM | 9.0 | Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 1.0 | nM | 9.0 | Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 1.0 | nM | 9.0 | Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 15.0 | nM | 7.82 | Inhibition of IDH1 R132H mutant (unknown origin) expressed in HCT116 cells asses... | 30034612 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30034612 | 10.1021/acsmedchemlett.8b00182 | ADMET | 5 |
| 30034612 | 10.1021/acsmedchemlett.8b00182 | Rattus norvegicus | 4 |
| 30034612 | 10.1021/acsmedchemlett.8b00182 | Mus musculus | 3 |
| 30034612 | 10.1021/acsmedchemlett.8b00182 | Isocitrate dehydrogenase [NADP] cytoplasmic | 1 |
| 30034612 | 10.1021/acsmedchemlett.8b00182 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine