Compound Detail
CHEMBL4469739
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C[C@@H](Nc1nc(N2C(=O)OC[C@@H]2c2ccccc2)c2cn[nH]c2n1)c1cn(-c2ccc(Cl)cc2)cn1
Basic Information
| ChEMBL ID | CHEMBL4469739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DLAYPPZBDFFXGR-QVKFZJNVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
500.9
MW (Da)
5.06
ALogP
8
HBA
2
HBD
113.8
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 28.0 | nM | 7.55 | Inhibition of IDH1 R132H mutant (unknown origin) using alpha-KG as substrate aft... | 29847930 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29847930 | 10.1021/acs.jmedchem.8b00159 | Isocitrate dehydrogenase [NADP] cytoplasmic | 1 |
Data from ChEMBL 36 via Core Engine