Compound Detail
CHEMBL5995513
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)OC)n3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL5995513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVFCRUCHJXOLRP-NNMXDRDESA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
2.84
ALogP
8
HBA
1
HBD
100.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 6.91 | 6.705 | 123.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 123.0 | nM | 6.91 | Biochemical Assay: IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 316.0 | nM | 6.5 | Biochemical Assay: IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172... | - |
Data from ChEMBL 36 via Core Engine