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Compound Detail

CHEMBL5219336

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CNC(=O)c1ccc(Nc2ccc(O)c(C(=O)NCC(=O)O)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5219336
Phase Preclinical
Structure Type MOL
InChI Key YHYRUQPHDXKLHX-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

344.3
MW (Da)
0.70
ALogP
6
HBA
5
HBD
140.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16N4O5
MW 344.33
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.89

Activity Summary

IC50 7 meas. best 6.37
Kd 1 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-ketoglutarate-dependent dioxygenase FTO
CHEMBL2331065
 IC50 6.37 5.79 430.0 2
Alpha-ketoglutarate-dependent dioxygenase FTO
CHEMBL2331065
 Kd 6.17 6.17 670.0 1
Egl nine homolog 1
CHEMBL5697
 IC50 5.11 5.11 7800.0 1
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 4.75 4.75 17700.0 1
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 4.32 4.32 47800.0 1
Hypoxia-inducible factor 1-alpha inhibitor
CHEMBL5909
 IC50 4.21 4.21 61900.0 1
Lysine-specific demethylase 3A
CHEMBL1938209
 IC50 4.16 4.16 69400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 430.0 nM 6.37 Inhibition of recombinant full length N-terminal hexahistidine-tagged human FTO ... 34762429
Alpha-ketoglutarate-dependent dioxygenase FTO Kd = 670.0 nM 6.17 Binding affinity to recombinant full length N-terminal hexahistidine-tagged huma... 34762429
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 6200.0 nM 5.21 Inhibition of recombinant full length N-terminal hexahistidine-tagged human FTO ... 34762429
Egl nine homolog 1 IC50 = 7800.0 nM 5.11 Inhibition of recombinant N-terminal hexahistidine-tagged human PDH2 (181 to 426... 34762429
Lysine-specific demethylase 5B IC50 = 17700.0 nM 4.75 Inhibition of human KDM5B preincubated for 15 mins followed by substrate additio... 34762429
Lysine-specific demethylase 6B IC50 = 47800.0 nM 4.32 Inhibition of human KDM6B preincubated for 15 mins followed by substrate additio... 34762429
Hypoxia-inducible factor 1-alpha inhibitor IC50 = 61900.0 nM 4.21 Inhibition of human FIH preincubated for 15 mins followed by substrate addition ... 34762429
Lysine-specific demethylase 3A IC50 = 69400.0 nM 4.16 Inhibition of human KDM3A preincubated for 15 mins followed by substrate additio... 34762429

Literature References

PubMed DOI Target Context # Activities
34762429 10.1021/acs.jmedchem.1c01204 Alpha-ketoglutarate-dependent dioxygenase FTO 3
34762429 10.1021/acs.jmedchem.1c01204 Lysine-specific demethylase 6B 1
34762429 10.1021/acs.jmedchem.1c01204 Egl nine homolog 1 1
34762429 10.1021/acs.jmedchem.1c01204 Hypoxia-inducible factor 1-alpha inhibitor 1
34762429 10.1021/acs.jmedchem.1c01204 Lysine-specific demethylase 3A 1
34762429 10.1021/acs.jmedchem.1c01204 Lysine-specific demethylase 4C 1
34762429 10.1021/acs.jmedchem.1c01204 Lysine-specific demethylase 5B 1
34762429 10.1021/acs.jmedchem.1c01204 Lysine-specific demethylase 2A 1

Data from ChEMBL 36 via Core Engine