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Compound Detail

CHEMBL1770451

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O=C(O)CCCc1csc(C(=O)COc2ccc(OCCCCCc3ccccc3)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1770451
Phase Preclinical
Structure Type MOL
InChI Key QAXNMYSHHDHAJQ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
5.60
ALogP
6
HBA
1
HBD
85.7
PSA (Ų)
0.23
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29NO5S
MW 467.59
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.69

Activity Summary

IC50 2 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.7 5.46 2000.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL - - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2000.0 nM 5.7 Inhibition of recombinant cytosolic PLA2alpha assessed as inhibition of cleavage... 21450464
Unchecked IC50 = 6000.0 nM 5.22 Inhibition of cytosolic PLA2alpha in human differentiated HL60 cells assessed as... 21450464

Literature References

PubMed DOI Target Context # Activities
21450464 10.1016/j.bmcl.2011.03.005 Unchecked 2
21450464 10.1016/j.bmcl.2011.03.005 Liver 1
21450464 10.1016/j.bmcl.2011.03.005 Hepatocyte 1

Data from ChEMBL 36 via Core Engine