Compound Detail
CHEMBL4277931
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O=C(NC1CC(F)(F)C1)[C@H](c1ccccc1Cl)N(C(=O)C[C@@H]1CCCN1c1ncccn1)c1cccc(F)c1
Basic Information
| ChEMBL ID | CHEMBL4277931 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZKFRCHROZIAMT-CPJSRVTESA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
558.0
MW (Da)
5.32
ALogP
5
HBA
1
HBD
78.4
PSA (Ų)
0.41
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.47 | 7.375 | 34.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 34.0 | nM | 7.47 | Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conver... | 29670690 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 53.0 | nM | 7.28 | Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2... | 29670690 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29670690 | 10.1021/acsmedchemlett.7b00421 | Isocitrate dehydrogenase [NADP] cytoplasmic | 2 |
| 29670690 | 10.1021/acsmedchemlett.7b00421 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine