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Compound Detail

CHEMBL246240

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O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL246240
Phase Preclinical
Structure Type MOL
InChI Key UTKDFELPCDMAME-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
2.88
ALogP
4
HBA
3
HBD
85.9
PSA (Ų)
0.48
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 C23H25N5O2
MW 403.49
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.42

Activity Summary

IC50 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipase D2
CHEMBL2734
 IC50 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase D2 IC50 = 20.0 nM 7.7 Inhibition of PLD2 17317170

Literature References

PubMed DOI Target Context # Activities
17317170 10.1016/j.bmcl.2007.01.059 Phospholipase D2 1

Data from ChEMBL 36 via Core Engine