Compound Detail
CHEMBL4292864
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N#Cc1ccnc(N2C(=O)[C@@H](O)C[C@H]2CC(=O)N(c2cc(F)cc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)n1
Basic Information
| ChEMBL ID | CHEMBL4292864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNFHKGBOZWRFAD-OPHFCASCSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
631.0
MW (Da)
3.82
ALogP
7
HBA
2
HBD
139.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 8.15 | 7.34 | 7.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 7.0 | nM | 8.15 | Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conver... | 29670690 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 297.0 | nM | 6.53 | 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 | ADMET | 3 |
| 29670690 | 10.1021/acsmedchemlett.7b00421 | Nuclear receptor subfamily 1 group I member 2 | 2 |
| 29670690 | 10.1021/acsmedchemlett.7b00421 | Isocitrate dehydrogenase [NADP] cytoplasmic | 2 |
Data from ChEMBL 36 via Core Engine