Compound Detail
CHEMBL5561682
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CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccc(NC(=O)c4cnc5[nH]ccc5c4)cc3)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL5561682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATTQQXUBQXXJTH-CCLHPLFOSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
561.6
MW (Da)
6.43
ALogP
7
HBA
3
HBD
125.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.75 | 6.4567 | 17.7 | 3 |
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | IC50 | 6.79 | 6.79 | 161.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 17.7 | nM | 7.75 | Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglu... | 38651495 |
| Nicotinamide phosphoribosyltransferase | IC50 | = | 161.8 | nM | 6.79 | Inhibition of NAMPT (unknown origin) | 38651495 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 375.4 | nM | 6.43 | Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglu... | 38651495 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 6440.0 | nM | 5.19 | Inhibition of wildtype IDH1 (unknown origin) using DL-isocitrate as substrate in... | 38651495 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38651495 | 10.1021/acs.jmedchem.3c02482 | Isocitrate dehydrogenase [NADP] cytoplasmic | 3 |
| 38651495 | 10.1021/acs.jmedchem.3c02482 | Nicotinamide phosphoribosyltransferase | 1 |
Data from ChEMBL 36 via Core Engine