Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4084413

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=c1[nH]c(-c2ccc(OCc3ccc(F)cc3F)cc2)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4084413
Phase Preclinical
Structure Type MOL
InChI Key JHDBNFXRMWLNDK-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
4.45
ALogP
3
HBA
1
HBD
55.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H14F2N2O2
MW 364.35
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.38

Activity Summary

IC50 7 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 1B1
CHEMBL4878
 IC50 6.92 6.8033 120.0 3
Cytochrome P450 1A1
CHEMBL2231
 IC50 6.32 5.6933 477.0 3
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 1B1 IC50 = 120.0 nM 6.92 Inhibition of recombinant human CYP1B1 expressed in yeast cells using 7-ethoxyre... 28259840
Cytochrome P450 1B1 IC50 = 120.0 nM 6.92 Inhibition of recombinant human liver CYP1B1 expressed in HEK293 cells using 7-e... 28259840
Cytochrome P450 1B1 IC50 = 268.0 nM 6.57 Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethox... 28259840
Cytochrome P450 1A1 IC50 = 477.0 nM 6.32 Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethox... 28259840
Cytochrome P450 1A1 IC50 = 3800.0 nM 5.42 Inhibition of recombinant human CYP1A1 expressed in yeast cells using 7-ethoxyre... 28259840
Cytochrome P450 1A1 IC50 = 4520.0 nM 5.34 Inhibition of recombinant human liver CYP1A1 expressed in HEK293 cells using 7-e... 28259840
Cytochrome P450 1A2 IC50 = 5000.0 nM 5.3 Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 7-ethox... 28259840

Literature References

PubMed DOI Target Context # Activities
28259840 10.1016/j.ejmech.2017.02.032 Cytochrome P450 1A1 6
28259840 10.1016/j.ejmech.2017.02.032 Cytochrome P450 1B1 6
28259840 10.1016/j.ejmech.2017.02.032 Cytochrome P450 1A2 2
28259840 10.1016/j.ejmech.2017.02.032 Cytochrome P450 2D6 2
28259840 10.1016/j.ejmech.2017.02.032 Cytochrome P450 3A4 2
28259840 10.1016/j.ejmech.2017.02.032 Cytochrome P450 2C9 2
28259840 10.1016/j.ejmech.2017.02.032 Cytochrome P450 2C19 2
30665142 10.1016/j.ejmech.2019.01.011 Cyclin-dependent kinase 4/cyclin D1 1

Data from ChEMBL 36 via Core Engine