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Compound Detail

CHEMBL4438490

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O=C1NC(=O)/C(=C\c2ccc(C(=O)NC[C@@H]3C[C@@H](SC(c4ccccc4)(c4ccccc4)c4ccccc4)CN3C(=O)c3ccccc3C(=O)c3ccc(F)cc3F)cc2)S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4438490
Phase Preclinical
Structure Type MOL
InChI Key XSCZRVUQXBBTRO-MKNPRXRUSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

850.0
MW (Da)
9.26
ALogP
7
HBA
2
HBD
112.7
PSA (Ų)
0.07
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C49H37F2N3O5S2
MW 849.98
Aromatic Rings 6
Heavy Atoms 61
NP-Likeness -0.96

Activity Summary

IC50 10 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
85/88 kDa calcium-independent phospholipase A2
CHEMBL3213
 IC50 7.05 5.9813 90.0 8
Cytosolic phospholipase A2
CHEMBL3816
 IC50 5.8 5.8 1580.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
85/88 kDa calcium-independent phospholipase A2 IC50 = 90.0 nM 7.05 Inhibition of human recombinant calcium-independent PLA2 using PAPA as substrate... 30615445
85/88 kDa calcium-independent phospholipase A2 IC50 = 1230.0 nM 5.91 Inhibition of human recombinant calcium-independent PLA2 using PAPC as substrate... 30615445
85/88 kDa calcium-independent phospholipase A2 IC50 = 1300.0 nM 5.89 Inhibition of human recombinant calcium-independent PLA2 using PAPE as substrate... 30615445
85/88 kDa calcium-independent phospholipase A2 IC50 = 1390.0 nM 5.86 Inhibition of human recombinant calcium-independent PLA2 using PLPC as substrate... 30615445
85/88 kDa calcium-independent phospholipase A2 IC50 = 1410.0 nM 5.85 Inhibition of human recombinant calcium-independent PLA2 using PAPS as substrate... 30615445
85/88 kDa calcium-independent phospholipase A2 IC50 = 1520.0 nM 5.82 Inhibition of human recombinant calcium-independent PLA2 using PAPE as substrate... 30615445
Cytosolic phospholipase A2 IC50 = 1590.0 nM 5.8 Inhibition of human recombinant cPLA2 assessed as reduction in 16:0 LPC formatio... 30615445
Cytosolic phospholipase A2 IC50 = 1580.0 nM 5.8 Inhibition of human recombinant cPLA2 assessed as reduction in free FA formation... 30615445
85/88 kDa calcium-independent phospholipase A2 IC50 = 1830.0 nM 5.74 Inhibition of human recombinant calcium-independent PLA2 using PAPC as substrate... 30615445
85/88 kDa calcium-independent phospholipase A2 IC50 = 1880.0 nM 5.73 Inhibition of human recombinant calcium-independent PLA2 using PAPC as substrate... 30615445

Literature References

PubMed DOI Target Context # Activities
30615445 10.1021/acs.jmedchem.8b01568 85/88 kDa calcium-independent phospholipase A2 22
30615445 10.1021/acs.jmedchem.8b01568 Cytosolic phospholipase A2 4
30615445 10.1021/acs.jmedchem.8b01568 Phospholipase A2 1

Data from ChEMBL 36 via Core Engine