Compound Detail
CHEMBL4452734
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Cn1nc(C2=C(c3cn(CCCn4ccnc4)c4ccc(Br)cc34)C(=O)NC2=O)c2cccnc21
Basic Information
| ChEMBL ID | CHEMBL4452734 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRNTWDIEBGLVRC-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
530.4
MW (Da)
3.54
ALogP
8
HBA
1
HBD
99.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of recombinant human N-terminal GST-fused IDH1 R132H mutant expressed... | 30600148 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30600148 | 10.1016/j.bmc.2018.12.029 | Isocitrate dehydrogenase [NADP] cytoplasmic | 1 |
Data from ChEMBL 36 via Core Engine