Compound Detail
CHEMBL4863979
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CCCC1CN(C(=O)c2cc(-c3nc(-c4ccc(Cl)cc4)cs3)c(=O)n(-c3c(CC)cccc3CC)c2C=C(C)C)CCN1
Basic Information
| ChEMBL ID | CHEMBL4863979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NWZXZWDVOUULNQ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
629.3
MW (Da)
8.04
ALogP
6
HBA
1
HBD
67.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.09 | 6.99 | 82.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 82.0 | nM | 7.09 | Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH ... | 33822623 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 130.0 | nM | 6.89 | Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH ... | 33822623 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33822623 | 10.1021/acs.jmedchem.1c00019 | Isocitrate dehydrogenase [NADP] cytoplasmic | 2 |
Data from ChEMBL 36 via Core Engine