Compound Detail
CHEMBL4277739
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O=C1CC[C@@H](CC(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)N1
Basic Information
| ChEMBL ID | CHEMBL4277739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMRGBVKWUDLUND-NYHFZMIOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
493.9
MW (Da)
4.14
ALogP
3
HBA
2
HBD
78.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 4.88 | 4.88 | 13310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 13310.0 | nM | 4.88 | Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conver... | 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