Compound Detail
CHEMBL2180729
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Basic Information
| ChEMBL ID | CHEMBL2180729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKKKGQUKKUZJRL-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
6.31
ALogP
3
HBA
1
HBD
54.3
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.4 | 6.94 | 40.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 40.0 | nM | 7.4 | Inhibition of IDH1 R132C mutant using alpha-ketoglutarate as substrate after 60 ... | 24900389 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 70.0 | nM | 7.16 | Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 ... | 24900389 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 170.0 | nM | 6.77 | Inhibition of IDH1 R132C mutant overexpressed in human HT1080 cells assessed as ... | 24900389 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 370.0 | nM | 6.43 | Inhibition of IDH1 R132H mutant expressed in human U87 cells assessed as inhibit... | 24900389 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900389 | 10.1021/ml300225h | Isocitrate dehydrogenase [NADP] cytoplasmic | 5 |
| 24900389 | 10.1021/ml300225h | HT-1080 | 1 |
| 24900389 | 10.1021/ml300225h | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine