Compound Detail
CHEMBL4465287
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Basic Information
| ChEMBL ID | CHEMBL4465287 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTLMLNGBQHKZMI-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
469.5
MW (Da)
2.92
ALogP
8
HBA
1
HBD
99.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.05 | 6.7133 | 90.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 90.0 | nM | 7.05 | Inhibition of recombinant human N-terminal GST-fused IDH1 R132H mutant expressed... | 30600148 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 246.4 | nM | 6.61 | Inhibition of recombinant human N-terminal GST-fused IDH1 R132L mutant expressed... | 30600148 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 333.7 | nM | 6.48 | Inhibition of recombinant human N-terminal GST-fused IDH1 R132C mutant expressed... | 30600148 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30600148 | 10.1016/j.bmc.2018.12.029 | Isocitrate dehydrogenase [NADP] cytoplasmic | 5 |
| 30600148 | 10.1016/j.bmc.2018.12.029 | Unchecked | 2 |
| 30600148 | 10.1016/j.bmc.2018.12.029 | Isocitrate dehydrogenase [NADP], mitochondrial | 1 |
| 30600148 | 10.1016/j.bmc.2018.12.029 | Hexokinase-4 | 1 |
Data from ChEMBL 36 via Core Engine