Compound Detail
CHEMBL4164212
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Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C)n2)ncc1-c1ccnc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL4164212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STBYUFXCJRAGIR-KBPBESRZSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
458.4
MW (Da)
4.78
ALogP
7
HBA
1
HBD
93.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 6.94 | 6.765 | 116.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 36.0 | 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 | = | 116.0 | nM | 6.94 | Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as su... | 29057061 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 258.0 | nM | 6.59 | Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2... | 29057061 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29057061 | 10.1021/acsmedchemlett.7b00342 | Isocitrate dehydrogenase [NADP] cytoplasmic | 2 |
| 29057061 | 10.1021/acsmedchemlett.7b00342 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine