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Compound Detail

CHEMBL513060

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Cc1cccc(C(=O)N[C@@H](C)CN2CCC3(CC2)C(=O)NCN3c2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL513060
Phase Preclinical
Structure Type MOL
InChI Key DODDTHJKIFEUFE-IBGZPJMESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
2.54
ALogP
4
HBA
2
HBD
64.7
PSA (Ų)
0.80
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 C24H30N4O2
MW 406.53
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.07

Activity Summary

IC50 2 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipase D1
CHEMBL2536
 IC50 5.47 5.47 3400.0 1
Phospholipase D2
CHEMBL2734
 IC50 4.57 4.57 27000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase D1 IC50 = 3400.0 nM 5.47 Inhibition of PLD1 in human Calu1 cells 19299128
Phospholipase D2 IC50 = 27000.0 nM 4.57 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