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Compound Detail

CHEMBL467717

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CCCC(O)Cn1ncc(C(=O)OCC)c1NC(=O)N1CCN(Cc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL467717
Phase Preclinical
Structure Type MOL
InChI Key SENYTGIDEPDYTK-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

443.6
MW (Da)
2.57
ALogP
7
HBA
2
HBD
99.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H33N5O4
MW 443.55
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.32

Activity Summary

IC50 2 meas. best 10.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil
CHEMBL613710
 IC50 10.05 9.505 0.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil IC50 = 0.09 nM 10.05 Reduction of chemotaxis in human neutrophils assessed as inhibition of IL8-induc... 19362486
Neutrophil IC50 = 1.1 nM 8.96 Reduction of chemotaxis in human neutrophils assessed as inhibition of fMLP-OMe-... 19362486

Literature References

PubMed DOI Target Context # Activities
19362486 10.1016/j.bmc.2009.03.035 Neutrophil 2
19362486 10.1016/j.bmc.2009.03.035 ADMET 1

Data from ChEMBL 36 via Core Engine