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Compound Detail

CHEMBL1398529

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CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1398529
Phase Preclinical
Structure Type MOL
InChI Key QDBVSOZTVKXUES-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
3.29
ALogP
4
HBA
2
HBD
65.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N3O2
MW 349.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.69

Activity Summary

IC50 6 meas. best 6.09
EC50 1 meas. best 4.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.09 5.415 812.8 2
Lysine-specific demethylase 4E
CHEMBL1293226
 IC50 6.04 6.04 920.0 1
Methylcytosine dioxygenase TET3
CHEMBL4879414
 IC50 5.9 5.9 1258.9 1
Methylcytosine dioxygenase TET1
CHEMBL4523402
 IC50 5.89 5.89 1288.2 1
Methylcytosine dioxygenase TET2
CHEMBL4523344
 IC50 5.81 5.81 1548.8 1
Methylcytosine dioxygenase TET1
CHEMBL4523402
 EC50 4.28 4.28 52480.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 812.83 nM 6.09 Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCId... 38294854
Lysine-specific demethylase 4E IC50 = 920.0 nM 6.04 Inhibition of KDM4E (unknown origin) measured by Alphascreen assay 35838529
Methylcytosine dioxygenase TET3 IC50 = 1258.93 nM 5.9 Inhibition of human TET3 catalytic domain (E824 to I1795 residues) expressed in ... 38294854
Methylcytosine dioxygenase TET1 IC50 = 1288.25 nM 5.89 Inhibition of N-terminal 3xFlag-tagged human TET1 catalytic domain (E1418 to V21... 38294854
Methylcytosine dioxygenase TET2 IC50 = 1548.82 nM 5.81 Inhibition of His10-FLAG tagged human TET2 catalytic domain (Q969 to I2002 resid... 38294854
Unchecked IC50 = 18197.01 nM 4.74 Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCId... 38294854
Methylcytosine dioxygenase TET1 EC50 = 52480.75 nM 4.28 Inhibition of tetracyclin/Dox-inducible N-terminal 3xFLAG/C-terminal GFP tagged ... 38294854

Literature References

PubMed DOI Target Context # Activities
34555281 10.1021/acs.jmedchem.1c00693 Unchecked 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
33691794 10.1186/s13148-021-01037-1 A549 4
38294854 10.1021/acs.jmedchem.3c01820 Unchecked 3
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
38294854 10.1021/acs.jmedchem.3c01820 Methylcytosine dioxygenase TET1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4513161 Pseudomonas aeruginosa 2
- 10.6019/CHEMBL4513161 Acinetobacter baumannii 1
- 10.6019/CHEMBL4513161 Staphylococcus aureus 1
- 10.6019/CHEMBL4513161 Erythrocyte 1
- 10.6019/CHEMBL4513161 HEK293 1
- 10.6019/CHEMBL4513161 Klebsiella pneumoniae 1
34555281 10.1021/acs.jmedchem.1c00693 LNCaP 1
- 10.6019/CHEMBL4513161 Escherichia coli 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
35838529 10.1021/acs.jmedchem.2c00680 ADMET 1
- 10.6019/EOS300108 HepG2 1
- 10.6019/CHEMBL4513161 Cryptococcus neoformans 1
- 10.6019/CHEMBL4513161 Candida albicans 1

Data from ChEMBL 36 via Core Engine