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Compound Detail

CHEMBL1723955

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O=C1C(Cl)=C(NCCc2ccccc2)C(=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1723955
Phase Preclinical
Structure Type MOL
InChI Key PNCKVMGGVODNEF-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

311.8
MW (Da)
3.35
ALogP
3
HBA
1
HBD
46.2
PSA (Ų)
0.94
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 C18H14ClNO2
MW 311.77
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.24

Activity Summary

IC50 10 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHO
CHEMBL613853
 IC50 5.8 5.8 1583.0 1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 5.48 4.815 3320.0 2
Toll-like receptor 9
CHEMBL5804
 IC50 5.24 5.24 5791.0 1
Hexokinase HKDC1
CHEMBL1741200
 IC50 5.1 4.915 7920.0 2
Beta Lactamase
CHEMBL1293246
 IC50 4.75 4.75 17734.0 1
Glucose-6-phosphate 1-dehydrogenase
CHEMBL5347
 IC50 4.71 4.71 19700.0 1
C-C chemokine receptor type 6
CHEMBL4423
 IC50 4.65 4.65 22200.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.54 4.54 29061.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO IC50 = 1583.0 nM 5.8 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 3320.0 nM 5.48 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Toll-like receptor 9 IC50 = 5791.0 nM 5.24 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... -
Hexokinase HKDC1 IC50 = 7920.0 nM 5.1 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -
Beta Lactamase IC50 = 17734.0 nM 4.75 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... -
Hexokinase HKDC1 IC50 = 18500.0 nM 4.73 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -
Glucose-6-phosphate 1-dehydrogenase IC50 = 19700.0 nM 4.71 PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... -
C-C chemokine receptor type 6 IC50 = 22200.0 nM 4.65 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of th... -
NON-PROTEIN TARGET IC50 = 29061.0 nM 4.54 Cytotoxicity against human MOLT3 cells after 48 hrs by MTT assay 25019480
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 70300.0 nM 4.15 PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... -

Literature References

PubMed DOI Target Context # Activities
25019480 10.1016/j.ejmech.2014.07.024 HepG2 2
25019480 10.1016/j.ejmech.2014.07.024 A549 2
25019480 10.1016/j.ejmech.2014.07.024 NON-PROTEIN TARGET 2
30108843 10.1039/C7MD00090A Beta-carbonic anhydrase 1 2
33180495 10.1021/acs.jmedchem.0c00942 Unchecked 1
- 10.6019/CHEMBL4296182 Cryptococcus neoformans 1
- 10.6019/CHEMBL4296182 Candida albicans 1
- 10.6019/CHEMBL4296182 HEK293 1
- 10.6019/CHEMBL4296182 Acinetobacter baumannii 1
- 10.6019/CHEMBL4296182 Pseudomonas aeruginosa 1
- 10.6019/CHEMBL4296182 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4296182 Escherichia coli 1
- 10.6019/CHEMBL4296182 Staphylococcus aureus 1
30108843 10.1039/C7MD00090A Carbonic anhydrase 2 1
28011425 10.1016/j.ejmech.2016.12.029 Indoleamine 2,3-dioxygenase 1 1
25019480 10.1016/j.ejmech.2014.07.024 MOLT-3 1
25019480 10.1016/j.ejmech.2014.07.024 Unchecked 1
25019480 10.1016/j.ejmech.2014.07.024 MRC5 1

Data from ChEMBL 36 via Core Engine