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Compound Detail

CHEMBL511648

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C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1ccc(F)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL511648
Phase Preclinical
Structure Type MOL
InChI Key JMFQTTHZMGEEHM-INIZCTEOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
2.51
ALogP
4
HBA
2
HBD
64.7
PSA (Ų)
0.77
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 C23H26F2N4O2
MW 428.48
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.34

Activity Summary

IC50 2 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipase D1
CHEMBL2536
 IC50 6.82 6.82 150.0 1
Phospholipase D2
CHEMBL2734
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase D1 IC50 = 150.0 nM 6.82 Inhibition of PLD1 in human Calu1 cells 19299128
Phospholipase D2 IC50 = 200.0 nM 6.7 Inhibition of GFP-labeled PLD2 in human HEK293 cells 19299128

Literature References

PubMed DOI Target Context # Activities
19299128 10.1016/j.bmcl.2009.02.125 Phospholipase D1 1
19299128 10.1016/j.bmcl.2009.02.125 Phospholipase D2 1

Data from ChEMBL 36 via Core Engine