Compound Detail
CHEMBL4216983
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C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2CF)n1)c1cn(-c2ccc(C(F)(F)F)cc2)cn1
Basic Information
| ChEMBL ID | CHEMBL4216983 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULTZLMKTFYRMFK-WFASDCNBSA-N |
1
Targets
4
Activities
1
Assay Types
10
PK Parameters
6
Publications
0
Known Names
Molecular Properties
450.4
MW (Da)
4.15
ALogP
7
HBA
1
HBD
85.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.68 | 7.01 | 21.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 81072.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 77468.8 | ng.hr.mL-1 | Mus musculus |
| CL | 7.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 11.0 | mL.min-1.g-1 | Mus musculus |
| CL | 2.6 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.0 | mL.min-1.kg-1 | Mus musculus |
| F | 127.0 | % | Rattus norvegicus |
| F | 149.0 | % | Mus musculus |
| Fu | 0.98 | - | Rattus norvegicus |
| Fu | 0.98 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 21.0 | nM | 7.68 | Inhibition of IDH1 R132H mutant (unknown origin) assessed as NADPH consumption u... | 30034612 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 39.0 | nM | 7.41 | Inhibition of IDH1 R132H mutant (unknown origin) expressed in HCT116 cells asses... | 30034612 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 45.0 | nM | 7.35 | Inhibition of IDH1 R132C mutant (unknown origin) assessed as NADPH consumption u... | 30034612 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 2520.0 | nM | 5.6 | Inhibition of wild-type IDH1 (unknown origin) assessed as NADPH production using... | 30034612 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30034612 | 10.1021/acsmedchemlett.8b00182 | Mus musculus | 5 |
| 30034612 | 10.1021/acsmedchemlett.8b00182 | Isocitrate dehydrogenase [NADP] cytoplasmic | 4 |
| 30034612 | 10.1021/acsmedchemlett.8b00182 | ADMET | 4 |
| 30034612 | 10.1021/acsmedchemlett.8b00182 | Rattus norvegicus | 4 |
| 30034612 | 10.1021/acsmedchemlett.8b00182 | Unchecked | 2 |
| 30034612 | 10.1021/acsmedchemlett.8b00182 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine