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Compound Detail

CHEMBL1254576

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O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1cnc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1254576
Phase Preclinical
Structure Type MOL
InChI Key RASKUFRIXVZDBS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

508.4
MW (Da)
3.16
ALogP
5
HBA
2
HBD
77.6
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26BrN5O2
MW 508.42
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.22

Activity Summary

IC50 2 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipase D2
CHEMBL2734
 IC50 6.44 6.44 360.0 1
Phospholipase D1
CHEMBL2536
 IC50 5.57 5.57 2700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase D2 IC50 = 360.0 nM 6.44 Inhibition of human GST-tagged PLD2A in human HEK293 cells 20735042
Phospholipase D1 IC50 = 2700.0 nM 5.57 Inhibition of PLD1 in human calu1 cells 20735042

Literature References

PubMed DOI Target Context # Activities
20735042 10.1021/jm100814g Phospholipase D1 1
20735042 10.1021/jm100814g Phospholipase D2 1
20735042 10.1021/jm100814g Unchecked 1

Data from ChEMBL 36 via Core Engine