Compound Detail
CHEMBL4281229
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N#CC1(c2cc(Nc3nc(NC4CCC(F)(F)CC4)nc(-c4cncc(C(F)F)n4)n3)ccn2)CC1
Basic Information
| ChEMBL ID | CHEMBL4281229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URNJUUSCJUDDRL-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
499.5
MW (Da)
4.95
ALogP
9
HBA
2
HBD
125.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.3 | 7.21 | 50.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 50.0 | nM | 7.3 | Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H ... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 75.0 | nM | 7.12 | In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ... | - |
| Unchecked | IC50 | = | 75.0 | nM | 7.12 | In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ... | - |
Data from ChEMBL 36 via Core Engine