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Compound Detail

CHEMBL2380930

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CC(C)(C)C1=CC(=NNC(=O)c2cccnc2)C=C(C(C)(C)C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2380930
Phase Preclinical
Structure Type MOL
InChI Key MCYFPBQWTYELOJ-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
3.70
ALogP
4
HBA
1
HBD
71.4
PSA (Ų)
0.66
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 C20H25N3O2
MW 339.44
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.83

Activity Summary

IC50 9 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.19 5.155 6500.0 2
Unchecked
CHEMBL612545
 IC50 5.13 4.76 7400.0 4
Prostaglandin G/H synthase 2
CHEMBL4102
 IC50 5.03 5.03 9300.0 1
HT-29
CHEMBL384
 IC50 4.96 4.96 11000.0 1
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 4.31 4.31 48600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 6500.0 nM 5.19 Cytotoxicity against human HCA-7 cells assessed as decrease in cell survival aft... 23517721
Unchecked IC50 = 7400.0 nM 5.13 Inhibition of potato 5-LOX using arachidonic acid as substrate assessed as produ... 23517721
NON-PROTEIN TARGET IC50 = 7500.0 nM 5.12 Cytotoxicity against mouse APC10.1 cells assessed as decrease in cell survival a... 23517721
Prostaglandin G/H synthase 2 IC50 = 9300.0 nM 5.03 Inhibition of sheep placental COX-2 using arachidonic acid as substrate assessed... 23517721
HT-29 IC50 = 11000.0 nM 4.96 Cytotoxicity against human HT-29 cells assessed as decrease in cell survival aft... 23517721
Unchecked IC50 = 12200.0 nM 4.91 Inhibition of hyaluronan-induced CD44 antigen variant exon 6 activity in mouse A... 23517721
Unchecked IC50 = 28600.0 nM 4.54 Inhibition of hyaluronan-induced CD44 antigen variant exon 6 activity in human H... 23517721
Unchecked IC50 = 34500.0 nM 4.46 Inhibition of hyaluronan-induced CD44 antigen variant exon 6 activity in human H... 23517721
Prostaglandin G/H synthase 1 IC50 = 48600.0 nM 4.31 Inhibition of ram seminal vesicle COX-1 using arachidonic acid as substrate asse... 23517721

Literature References

PubMed DOI Target Context # Activities
23517721 10.1016/j.bmc.2013.02.033 Unchecked 7
23517721 10.1016/j.bmc.2013.02.033 NON-PROTEIN TARGET 5
23517721 10.1016/j.bmc.2013.02.033 HT-29 5
23517721 10.1016/j.bmc.2013.02.033 ADMET 1
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