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Compound Detail

CHEMBL1164924

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CCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC2CCC(C1)[N+]2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1164924
Phase Preclinical
Structure Type MOL
InChI Key WQZWBBCYQSVWDJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
6.74
ALogP
4
HBA
0
HBD
58.6
PSA (Ų)
0.13
QED
1
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H50NO4P
MW 459.65
Aromatic Rings 0
Heavy Atoms 31
NP-Likeness 0.42

Activity Summary

IC50 1 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RBL-2H3
CHEMBL614632
 IC50 5.24 5.24 5700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RBL-2H3 IC50 = 5700.0 nM 5.24 Inhibition of rat RBL2H3 cell granulation assessed as reduction of beta hexasami... 20153565

Literature References

PubMed DOI Target Context # Activities
20153565 10.1016/j.ejmech.2010.01.061 RBL-2H3 2
20153565 10.1016/j.ejmech.2010.01.061 ADMET 1

Data from ChEMBL 36 via Core Engine