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Compound Detail

CHEMBL4572939

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Cc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)O)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4572939
Phase Preclinical
Structure Type MOL
InChI Key VUXZATVQMFSUCM-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

377.2
MW (Da)
5.71
ALogP
4
HBA
2
HBD
75.4
PSA (Ų)
0.61
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14Cl2N2O3
MW 377.23
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.13

Activity Summary

IC50 10 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-ketoglutarate-dependent dioxygenase FTO
CHEMBL2331065
 IC50 7.22 6.9857 60.0 7
Unchecked
CHEMBL612545
 IC50 4.63 4.63 23600.0 1
NB-4
CHEMBL614188
 IC50 4.35 4.35 44800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 60.0 nM 7.22 Inhibition of FTO (unknown origin) assessed as reduction in demethylation using ... -
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 60.0 nM 7.22 Inhibition of FTO (unknown origin) demethylation activity using m6A7-Broccoli RN... 34792334
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 60.0 nM 7.22 Inhibition of FTO (unknown origin) mediated m6A methylation by HPLC analysis 32330741
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 60.0 nM 7.22 Inhibition of N-terminal FTO (unknown origin) 38805939
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 60.0 nM 7.22 Inhibition Assay: The present invention provides a novel class of demethylase FT... -
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 400.0 nM 6.4 Inhibition of N-terminal His-tagged human FTO expressed in Escherichia coli BL21... 35793358
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 400.0 nM 6.4 Inhibition of FTO (unknown origin) 37418628
Unchecked IC50 = 23600.0 nM 4.63 Cytotoxicity against human MM6 cells assessed as inhibition of cell growth incub... -
NB-4 IC50 = 44800.0 nM 4.35 Cytotoxicity against human NB4 cells assessed as inhibition of cell growth incub... -
NB-4 IC50 = 44800.0 nM 4.35 Antiproliferative activity against human NB4 cells measured after 72 hrs by cell... 37974948

Literature References

PubMed DOI Target Context # Activities
34792334 10.1021/acs.jmedchem.1c01694 Alpha-ketoglutarate-dependent dioxygenase FTO 2
35793358 10.1021/acs.jmedchem.2c00848 Alpha-ketoglutarate-dependent dioxygenase FTO 2
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5724796 Transcription intermediary factor 1-alpha 1
- 10.6019/CHEMBL5724796 Peregrin 1
- 10.6019/CHEMBL5724796 Fibroblast growth factor receptor 2 1
- 10.6019/CHEMBL5724796 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5724796 Aurora kinase A 1
- 10.6019/CHEMBL5724796 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5724796 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5724796 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5724796 Casein kinase I isoform delta 1
38805939 10.1016/j.ejmech.2024.116526 Unchecked 1
38805939 10.1016/j.ejmech.2024.116526 Alpha-ketoglutarate-dependent dioxygenase FTO 1
37974948 10.1021/acsmedchemlett.3c00353 NB-4 1
37418628 10.1021/acs.jmedchem.3c00543 Alpha-ketoglutarate-dependent dioxygenase FTO 1
32330741 10.1016/j.ejmech.2020.112325 Alpha-ketoglutarate-dependent dioxygenase FTO 1

Data from ChEMBL 36 via Core Engine