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Compound Detail

CHEMBL2111800

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CCc1c(C(=O)C(N)=O)c2cc(OCCCC(=O)O)ccn2c1Cc1ccccc1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2111800
Phase Preclinical
Structure Type MOL
InChI Key AGTBOLQFGOUEPD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

484.6
MW (Da)
4.67
ALogP
5
HBA
2
HBD
111.1
PSA (Ų)
0.18
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28N2O5
MW 484.55
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.24

Activity Summary

IC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipase A2
CHEMBL4426
 IC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase A2 IC50 = 140.0 nM 6.85 Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic ... 8809154

Literature References

PubMed DOI Target Context # Activities
8809154 10.1021/jm960395q Phospholipase A2 1

Data from ChEMBL 36 via Core Engine