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Compound Detail

CHEMBL1770458

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Cc1nc(C(=O)C(C)(C)Oc2ccc(SCCCCCc3ccccc3)cc2)sc1CCCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1770458
Phase Preclinical
Structure Type MOL
InChI Key XNWAFRIJYGHGGA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

525.7
MW (Da)
7.40
ALogP
6
HBA
1
HBD
76.5
PSA (Ų)
0.13
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H35NO4S2
MW 525.74
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.73

Activity Summary

IC50 1 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.17 5.17 6700.0 1

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 = 6700.0 nM 5.17 Inhibition of recombinant cytosolic PLA2alpha assessed as inhibition of cleavage... 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