Compound Detail
CHEMBL5631891
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CC(C)n1nc(C2=C(c3cn(CCCn4ccnc4)c4cc(Cl)ccc34)C(=O)NC2=O)c2cccnc21
Basic Information
| ChEMBL ID | CHEMBL5631891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGLSHFNCQJDSOP-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
514.0
MW (Da)
4.47
ALogP
8
HBA
1
HBD
99.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.3 | 6.86 | 50.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 50.0 | nM | 7.3 | Inhibition of full length N-terminal GST-tagged human IDH1 R132H mutant expresse... | 37235998 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 380.0 | nM | 6.42 | Inhibition of IDH1 R132C mutant (unknown origin) expressed in Escherichia coli B... | 37235998 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37235998 | 10.1016/j.ejmech.2023.115464 | Isocitrate dehydrogenase [NADP] cytoplasmic | 3 |
Data from ChEMBL 36 via Core Engine