Compound Detail
CHEMBL4216196
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CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(Oc3ccc(F)cc3)cn2)n1
Basic Information
| ChEMBL ID | CHEMBL4216196 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QZSFGXVFAIYNNF-KBXCAEBGSA-N |
1
Targets
3
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
438.5
MW (Da)
4.35
ALogP
8
HBA
1
HBD
102.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.41 | 7.0667 | 39.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 238.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 240.0 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 39.0 | nM | 7.41 | Inhibition of IDH1 R132H mutant (unknown origin) using alphaKG as substrate in p... | 30034612 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 81.0 | nM | 7.09 | Inhibition of human N-terminal 6His-tagged IDH1 R132H mutant expressed in Escher... | 28197303 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 200.0 | nM | 6.7 | Inhibition of IDH1 R132H mutant expressed in human HCT-116 cells assessed as eff... | 28197303 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28197303 | 10.1021/acsmedchemlett.6b00334 | Isocitrate dehydrogenase [NADP] cytoplasmic | 2 |
| 30034612 | 10.1021/acsmedchemlett.8b00182 | Isocitrate dehydrogenase [NADP] cytoplasmic | 1 |
| 30034612 | 10.1021/acsmedchemlett.8b00182 | ADMET | 1 |
| 28197303 | 10.1021/acsmedchemlett.6b00334 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine