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Compound Detail

CHEMBL2380929

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CC(C)(C)C1=CC(=NNC(=O)c2ccccc2)C=C(C(C)(C)C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2380929
Phase Preclinical
Structure Type MOL
InChI Key LJSCPVBDGOFMAT-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
4.30
ALogP
3
HBA
1
HBD
58.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N2O2
MW 338.45
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.61

Activity Summary

IC50 9 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.29 4.7 5100.0 4
Prostaglandin G/H synthase 2
CHEMBL4102
 IC50 5.02 5.02 9500.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.9 4.8 12500.0 2
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 4.85 4.85 14000.0 1
HT-29
CHEMBL384
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5100.0 nM 5.29 Inhibition of potato 5-LOX using arachidonic acid as substrate assessed as produ... 23517721
Prostaglandin G/H synthase 2 IC50 = 9500.0 nM 5.02 Inhibition of sheep placental COX-2 using arachidonic acid as substrate assessed... 23517721
NON-PROTEIN TARGET IC50 = 12500.0 nM 4.9 Cytotoxicity against human HCA-7 cells assessed as decrease in cell survival aft... 23517721
Prostaglandin G/H synthase 1 IC50 = 14000.0 nM 4.85 Inhibition of ram seminal vesicle COX-1 using arachidonic acid as substrate asse... 23517721
HT-29 IC50 = 15000.0 nM 4.82 Cytotoxicity against human HT-29 cells assessed as decrease in cell survival aft... 23517721
NON-PROTEIN TARGET IC50 = 20000.0 nM 4.7 Cytotoxicity against mouse APC10.1 cells assessed as decrease in cell survival a... 23517721
Unchecked IC50 = 26400.0 nM 4.58 Inhibition of hyaluronan-induced CD44 antigen variant exon 6 activity in human H... 23517721
Unchecked IC50 = 31000.0 nM 4.51 Inhibition of hyaluronan-induced CD44 antigen variant exon 6 activity in mouse A... 23517721
Unchecked IC50 = 38500.0 nM 4.42 Inhibition of hyaluronan-induced CD44 antigen variant exon 6 activity in human H... 23517721

Literature References

PubMed DOI Target Context # Activities
23517721 10.1016/j.bmc.2013.02.033 Unchecked 6
23517721 10.1016/j.bmc.2013.02.033 HT-29 4
23517721 10.1016/j.bmc.2013.02.033 NON-PROTEIN TARGET 3
23517721 10.1016/j.bmc.2013.02.033 Prostaglandin G/H synthase 1 1
23517721 10.1016/j.bmc.2013.02.033 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine