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Compound Detail

CHEMBL3108956

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COC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3108956
Phase Preclinical
Structure Type MOL
InChI Key GDIPAQOCWAFNMZ-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

258.2
MW (Da)
1.63
ALogP
5
HBA
1
HBD
89.4
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10N2O4
MW 258.23
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.31

Activity Summary

IC50 7 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5C
CHEMBL2163176
 IC50 7.52 7.52 30.0 1
Lysine-specific demethylase 3A
CHEMBL1938209
 IC50 5.96 5.96 1100.0 1
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 5.46 5.46 3500.0 1
Lysine-specific demethylase 2A
CHEMBL1938210
 IC50 5.32 5.32 4800.0 1
Lysine-specific demethylase 4E
CHEMBL1293226
 IC50 5.3 5.245 5000.0 2
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 4.95 4.95 11200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5C IC50 = 30.0 nM 7.52 Inhibition of recombinant JARID1C (unknown origin) incubated for 15 mins prior t... 24325601
Lysine-specific demethylase 3A IC50 = 1100.0 nM 5.96 Inhibition of recombinant JMJD1A (unknown origin) incubated for 15 mins prior to... 24325601
Lysine-specific demethylase 4C IC50 = 3500.0 nM 5.46 Inhibition of recombinant JMJD2C (unknown origin) incubated for 15 mins prior to... 24325601
Lysine-specific demethylase 2A IC50 = 4800.0 nM 5.32 Inhibition of recombinant FBXL11 (unknown origin) incubated for 15 mins prior to... 24325601
Lysine-specific demethylase 4E IC50 = 5000.0 nM 5.3 Inhibition of recombinant JMJD2E (unknown origin) incubated for 15 mins prior to... 24325601
Lysine-specific demethylase 4E IC50 = 6400.0 nM 5.19 Inhibition of KDM4E (unknown origin) 32883639
Lysine-specific demethylase 6B IC50 = 11200.0 nM 4.95 Inhibition of recombinant JMJD3 (unknown origin) incubated for 15 mins prior to ... 24325601

Literature References

PubMed DOI Target Context # Activities
24325601 10.1021/jm4012802 HCT-116 1
24325601 10.1021/jm4012802 LNCaP 1
24325601 10.1021/jm4012802 Lysine-specific histone demethylase 1A 1
24325601 10.1021/jm4012802 Lysine-specific demethylase 6B 1
24325601 10.1021/jm4012802 Lysine-specific demethylase 4E 1
24325601 10.1021/jm4012802 Lysine-specific demethylase 2A 1
24325601 10.1021/jm4012802 Lysine-specific demethylase 4C 1
24325601 10.1021/jm4012802 Lysine-specific demethylase 3A 1
24325601 10.1021/jm4012802 Lysine-specific demethylase 5C 1
32883639 10.1016/j.ejmech.2020.112760 Lysine-specific demethylase 4E 1

Data from ChEMBL 36 via Core Engine