Compound Detail
CHEMBL3947537
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Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1ccnc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL3947537 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCGDPJCUIKLTDU-SUNYJGFJSA-N |
4
Targets
35
Activities
1
Assay Types
18
PK Parameters
18
Publications
0
Known Names
Molecular Properties
490.5
MW (Da)
5.12
ALogP
7
HBA
1
HBD
93.1
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 35 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.96 | 7.2071 | 11.0 | 21 |
| HCT-116 CHEMBL394 | IC50 | 7.62 | 7.61 | 24.0 | 2 |
| U-87 MG CHEMBL614247 | IC50 | 6.44 | 5.7713 | 360.0 | 8 |
| Isocitrate dehydrogenase [NADP], mitochondrial CHEMBL3991501 | IC50 | 5.42 | 5.21 | 3800.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 35264.07 | ng.hr.mL-1 | Mus musculus |
| AUC | 103977.52 | ng.hr.mL-1 | Mus musculus |
| AUC | 2648.48 | ng.hr.mL-1 | Mus musculus |
| AUC | 9416.83 | ng.hr.mL-1 | Mus musculus |
| AUC | 43601.89 | ng.hr.mL-1 | Mus musculus |
| AUC | 4953.65 | ng.hr.mL-1 | Mus musculus |
| AUC | 73078.54 | ng.hr.mL-1 | Mus musculus |
| AUC | 2697.53 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1667.56 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3040.85 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 56.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 28.0 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 45.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 61.0 | mL.min-1.g-1 | Mus musculus |
| CL | 29.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 34.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 24.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 16200.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine