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Compound Detail

CHEMBL1729300

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COC1=C(OC)C(=O)C(Sc2ccc3ccccc3c2)=CC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1729300
Phase Preclinical
Structure Type MOL
InChI Key JYXVVHHLNIBPJM-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
3.47
ALogP
5
HBA
0
HBD
52.6
PSA (Ų)
0.81
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 C18H14O4S
MW 326.37
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.45

Activity Summary

IC50 7 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 6.11 5.0867 781.0 3
Hexokinase HKDC1
CHEMBL1741200
 IC50 5.48 5.315 3330.0 2
Glucose-6-phosphate 1-dehydrogenase
CHEMBL5347
 IC50 4.73 4.73 18700.0 1
C-C chemokine receptor type 6
CHEMBL4423
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 781.0 nM 6.11 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Hexokinase HKDC1 IC50 = 3330.0 nM 5.48 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -
Hexokinase HKDC1 IC50 = 7150.0 nM 5.15 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -
Glucose-6-phosphate 1-dehydrogenase IC50 = 18700.0 nM 4.73 PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... -
C-C chemokine receptor type 6 IC50 = 19000.0 nM 4.72 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of th... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 23300.0 nM 4.63 PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 30200.0 nM 4.52 PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point ... -

Data from ChEMBL 36 via Core Engine