Compound Detail
CHEMBL3986241
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C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1cn(-c2ccc(Cl)cc2)cn1
Basic Information
| ChEMBL ID | CHEMBL3986241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJRFKCRKJUIUTG-GDZNZVCISA-N |
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
430.9
MW (Da)
4.17
ALogP
7
HBA
1
HBD
85.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 8.4 | 8.28 | 4.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 148.0 | 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 | = | 4.0 | nM | 8.4 | Inhibition of IDH1 R132H mutant (unknown origin) expressed in HCT116 cells asses... | 30034612 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 6.0 | nM | 8.22 | LC-MS Detection of 2-HG Assay: The biochemical reactions were performed at room ... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 6.0 | nM | 8.22 | Mutant IDH1 Biochemical Assay: LC-MS Detection of 2-HG: Mutant IDH1 R132H cataly... | - |
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