Compound Detail
CHEMBL3682033
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C[C@H](Nc1ncc(F)c(N2C(=O)OC(C)(C)C2(C)C)n1)c1nc(-c2ccc(Cl)cc2)no1
Basic Information
| ChEMBL ID | CHEMBL3682033 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMOJYTBZZUWDPQ-NSHDSACASA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
460.9
MW (Da)
5.01
ALogP
8
HBA
1
HBD
106.3
PSA (Ų)
0.57
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 6.09 | 6.09 | 820.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 170.0 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 821.0 | nM | 6.09 | Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 820.0 | nM | 6.09 | Inhibition of IDH1 R132H mutant (unknown origin) using alphaKG as substrate in p... | 30034612 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30034612 | 10.1021/acsmedchemlett.8b00182 | Isocitrate dehydrogenase [NADP] cytoplasmic | 1 |
| 30034612 | 10.1021/acsmedchemlett.8b00182 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine