Compound Detail
CHEMBL4170686
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CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccnc(C(C)(C)C)c3)cn2)n1
Basic Information
| ChEMBL ID | CHEMBL4170686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FVDBCOKSIXINOH-LAUBAEHRSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
460.6
MW (Da)
5.39
ALogP
7
HBA
1
HBD
93.1
PSA (Ų)
0.53
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 235.0 | 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) using alpha-ketoglutarate as su... | 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