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Compound Detail

CHEMBL1253988

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

Basic Information

ChEMBL ID CHEMBL1253988
Phase Preclinical
Structure Type MOL
InChI Key NYWWESRCTDAIHV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

464.0
MW (Da)
3.05
ALogP
5
HBA
2
HBD
77.6
PSA (Ų)
0.61
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 C25H26ClN5O2
MW 463.97
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.30

Activity Summary

IC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipase D2
CHEMBL2734
 IC50 6.7 6.7 200.0 1
Phospholipase D1
CHEMBL2536
 IC50 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase D2 IC50 = 200.0 nM 6.7 Inhibition of human GST-tagged PLD2A in human HEK293 cells 20735042
Phospholipase D1 IC50 = 3500.0 nM 5.46 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