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Compound Detail

CHEMBL1568243

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O=C(/C=C/c1cccc2ccccc12)c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1568243
Phase Preclinical
Structure Type MOL
InChI Key GCRUQDILILGFIY-CMDGGOBGSA-N
8
Targets
14
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

259.3
MW (Da)
4.13
ALogP
2
HBA
0
HBD
30.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13NO
MW 259.31
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.59

Activity Summary

IC50 10 meas. best 7.55
EC50 4 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 1A2
CHEMBL3356
 IC50 7.55 7.505 28.0 2
Cytochrome P450 1A1
CHEMBL2231
 IC50 6.29 6.275 510.0 2
Cytochrome P450 1B1
CHEMBL4878
 IC50 6.19 6.155 650.0 2
Neuropeptide Y receptor type 2
CHEMBL4018
 IC50 5.3 5.3 4953.0 1
Unchecked
CHEMBL612545
 EC50 5.28 5.0433 5259.0 3
Neuropeptide Y receptor type 1
CHEMBL4777
 IC50 5.26 5.26 5470.0 1
Unchecked
CHEMBL612545
 IC50 5.09 5.09 8204.0 1
BJ
CHEMBL614358
 EC50 4.99 4.99 10180.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 1A2 IC50 = 28.0 nM 7.55 Inhibition of recombinant human CYP1A2 expressed in HEK293 cells using 3-cyano-7... 29138024
Cytochrome P450 1A2 IC50 = 35.0 nM 7.46 Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 3-cyano... 29138024
Cytochrome P450 1A1 IC50 = 510.0 nM 6.29 Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethox... 29138024
Cytochrome P450 1A1 IC50 = 550.0 nM 6.26 Inhibition of recombinant human CYP1A1 expressed in HEK293 cells using 7-ethoxyr... 29138024
Cytochrome P450 1B1 IC50 = 650.0 nM 6.19 Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethox... 29138024
Cytochrome P450 1B1 IC50 = 750.0 nM 6.12 Inhibition of recombinant human CYP1B1 expressed in HEK293 cells using 7-ethoxyr... 29138024
Neuropeptide Y receptor type 2 IC50 = 4953.0 nM 5.3 PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of ne... -
Unchecked EC50 = 5259.0 nM 5.28 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Neuropeptide Y receptor type 1 IC50 = 5470.0 nM 5.26 PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NP... -
Unchecked IC50 = 8204.0 nM 5.09 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
Unchecked EC50 = 8544.0 nM 5.07 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
BJ EC50 = 10180.0 nM 4.99 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 16472.0 nM 4.78 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Cytochrome P450 2D6 IC50 = 18000.0 nM 4.75 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 2D6 2
29138024 10.1016/j.bmcl.2017.11.009 Cytochrome P450 2C9 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 1A1 2
29138024 10.1016/j.bmcl.2017.11.009 Cytochrome P450 1B1 2
29138024 10.1016/j.bmcl.2017.11.009 Cytochrome P450 1A2 2

Data from ChEMBL 36 via Core Engine