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Compound Detail

CHEMBL5274182

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O=C1c2ccc(NCCNCCO)c(NCCNCCO)c2C(=O)c2c(O)ccc(O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5274182
Phase Preclinical
Structure Type MOL
InChI Key GAJGKWAQZCUDFX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
-0.14
ALogP
10
HBA
8
HBD
163.2
PSA (Ų)
0.14
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N4O6
MW 444.49
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.29

Activity Summary

IC50 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-ketoglutarate-dependent dioxygenase FTO
CHEMBL2331065
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 1200.0 nM 5.92 Inhibition of FTO (unknown origin) demethylation activity using m6A7-Broccoli RN... 34792334

Literature References

PubMed DOI Target Context # Activities
34792334 10.1021/acs.jmedchem.1c01694 Alpha-ketoglutarate-dependent dioxygenase FTO 1

Data from ChEMBL 36 via Core Engine