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Compound Detail

CHEMBL2237710

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COc1ccc(/C=C/C(=O)c2ccncc2)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2237710
Phase Preclinical
Structure Type MOL
InChI Key QKPIWKMIIRSWKS-GQCTYLIASA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

299.3
MW (Da)
3.00
ALogP
5
HBA
0
HBD
57.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17NO4
MW 299.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.08

Activity Summary

IC50 9 meas. best 7.66
EC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 1B1
CHEMBL4878
 IC50 7.66 7.58 22.0 2
Cytochrome P450 1A2
CHEMBL3356
 IC50 6.98 6.84 104.0 2
Cytochrome P450 1A1
CHEMBL2231
 IC50 5.88 5.865 1330.0 2
Plasmodium falciparum
CHEMBL364
 IC50 5.5 5.5 3198.9 2
Cytochrome P450 1B1
CHEMBL4878
 EC50 5.0 5.0 10000.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 1B1 IC50 = 22.0 nM 7.66 Inhibition of recombinant human CYP1B1 expressed in HEK293 cells using 7-ethoxyr... 29138024
Cytochrome P450 1B1 IC50 = 32.0 nM 7.5 Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethox... 29138024
Cytochrome P450 1A2 IC50 = 104.0 nM 6.98 Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 3-cyano... 29138024
Cytochrome P450 1A2 IC50 = 200.0 nM 6.7 Inhibition of recombinant human CYP1A2 expressed in HEK293 cells using 3-cyano-7... 29138024
Cytochrome P450 1A1 IC50 = 1330.0 nM 5.88 Inhibition of recombinant human CYP1A1 expressed in HEK293 cells using 7-ethoxyr... 29138024
Cytochrome P450 1A1 IC50 = 1410.0 nM 5.85 Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethox... 29138024
Plasmodium falciparum IC50 = 3198.9 nM 5.5 Inhibition of Plasmodium falciparum W2 -
Plasmodium falciparum IC50 = 3200.0 nM 5.5 Inhibition of Plasmodium falciparum W2 -
Cytochrome P450 1B1 EC50 = 10000.0 nM 5.0 Inhibition of recombinant human CYP1B1 expressed in HEK293 cells assessed as pot... 29138024
Cytochrome P450 2D6 IC50 = 11000.0 nM 4.96 Inhibition of human CYP2D6 expressed in yeast microsomal membranes using 7-ethox... 29138024

Literature References

PubMed DOI Target Context # Activities
29138024 10.1016/j.bmcl.2017.11.009 Cytochrome P450 1B1 3
- 10.1007/s00044-011-9900-1 Plasmodium falciparum 2
29138024 10.1016/j.bmcl.2017.11.009 Cytochrome P450 2C9 2
29138024 10.1016/j.bmcl.2017.11.009 Cytochrome P450 1A1 2
29138024 10.1016/j.bmcl.2017.11.009 Cytochrome P450 2C19 2
29138024 10.1016/j.bmcl.2017.11.009 Cytochrome P450 3A4 2
29138024 10.1016/j.bmcl.2017.11.009 Cytochrome P450 1A2 2
29138024 10.1016/j.bmcl.2017.11.009 Cytochrome P450 2D6 2
29138024 10.1016/j.bmcl.2017.11.009 Aryl hydrocarbon receptor 1

Data from ChEMBL 36 via Core Engine