Compound Detail
CHEMBL4291004
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C[C@@H](Nc1nc(Nc2ccnc(-c3ccc(C#N)cc3)c2)nc(-c2cccc(C(F)(F)F)n2)n1)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4291004 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJWRMQNOMTURBI-CYBMUJFWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
530.4
MW (Da)
5.99
ALogP
8
HBA
2
HBD
112.3
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 100.0 | nM | 7.0 | Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H ... | - |
| Unchecked | IC50 | = | 550.0 | nM | 6.26 | In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ... | - |
Data from ChEMBL 36 via Core Engine