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Compound Detail

CHEMBL1770448

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Cc1nc(C(=O)COc2ccc(SCCCCCc3ccccc3)cc2)sc1CCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1770448
Phase Preclinical
Structure Type MOL
InChI Key KULXJXLIPPIJLP-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

483.7
MW (Da)
6.24
ALogP
6
HBA
1
HBD
76.5
PSA (Ų)
0.17
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29NO4S2
MW 483.66
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.91

Activity Summary

IC50 2 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.3 6.3 500.0 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 = 500.0 nM 6.3 Inhibition of recombinant cytosolic PLA2alpha assessed as inhibition of cleavage... 21450464
Unchecked IC50 = 500.0 nM 6.3 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