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Compound Detail

CHEMBL2325488

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C[C@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(F)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2325488
Phase Preclinical
Structure Type MOL
InChI Key SGLNMMAPIOUVCB-OAHLLOKOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
2.65
ALogP
4
HBA
2
HBD
64.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25F3N4O2
MW 446.47
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.52

Activity Summary

IC50 2 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipase D1
CHEMBL2536
 IC50 5.85 5.85 1400.0 1
Phospholipase D2
CHEMBL2734
 IC50 5.46 5.46 3450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase D1 IC50 = 1400.0 nM 5.85 Inhibition of PLD1 in human Calu-1 cells assessed as deuterated 1-butanol incorp... 23445448
Phospholipase D2 IC50 = 3450.0 nM 5.46 Inhibition of GFP-tagged PLD2 in human HEK293 cells assessed as deuterated 1-but... 23445448

Literature References

PubMed DOI Target Context # Activities
23445448 10.1021/jm301782e Phospholipase D2 1
23445448 10.1021/jm301782e Phospholipase D1 1

Data from ChEMBL 36 via Core Engine