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Compound Detail

CHEMBL225903

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COc1ccc(/C=C/c2nc3ccccc3n2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL225903
Phase Preclinical
Structure Type MOL
InChI Key KYTAXLKGHVCDLJ-FMIVXFBMSA-N
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
3.75
ALogP
3
HBA
0
HBD
27.1
PSA (Ų)
0.72
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 C17H16N2O
MW 264.33
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.82

Activity Summary

EC50 5 meas. best 6.13
IC50 2 meas. best 5.09
Ki 1 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Luciferin 4-monooxygenase
CHEMBL5567
 EC50 6.13 6.13 747.0 1
Unchecked
CHEMBL612545
 EC50 6.0 5.56 1008.0 2
Unchecked
CHEMBL612545
 Ki 5.24 5.24 5820.0 1
BJ
CHEMBL614358
 EC50 5.12 5.075 7645.0 2
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 5.09 4.92 8040.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Luciferin 4-monooxygenase EC50 = 747.0 nM 6.13 PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit... -
Unchecked EC50 = 1008.0 nM 6.0 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked Ki = 5820.0 nM 5.24 Inhibition baboon liver mitochondrial MAOB 17416530
Unchecked EC50 = 7644.0 nM 5.12 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 7645.0 nM 5.12 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 8040.0 nM 5.09 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
BJ EC50 = 9326.0 nM 5.03 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 17700.0 nM 4.75 PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... -

Literature References

PubMed DOI Target Context # Activities
17416530 10.1016/j.bmc.2007.03.046 Unchecked 1

Data from ChEMBL 36 via Core Engine