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Compound Detail

CHEMBL1230640

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O=C(O)c1ccc(O)c2ncccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1230640
Phase Preclinical
Structure Type MOL
InChI Key JGRPKOGHYBAVMW-UHFFFAOYSA-N
23
Targets
67
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

189.2
MW (Da)
1.64
ALogP
3
HBA
2
HBD
70.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C10H7NO3
MW 189.17
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -0.27

Activity Summary

IC50 58 meas. best 7.0
EC50 7 meas. best 5.92
Kd 2 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 7.0 6.85 100.0 3
Lysine-specific demethylase 3A
CHEMBL1938209
 IC50 6.8 6.7567 158.5 3
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 6.7 6.3733 200.0 3
Lysine-specific demethylase 4E
CHEMBL1293226
 IC50 6.7 6.37 200.0 7
Lysine-specific demethylase 4D
CHEMBL6138
 IC50 6.7 6.7 200.0 1
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 6.7 5.56 200.0 5
Lysine-specific demethylase 4B
CHEMBL3313832
 IC50 6.7 6.7 200.0 1
Lysine-specific demethylase 2A
CHEMBL1938210
 IC50 6.7 5.44 200.0 3
Lysine-specific demethylase 6A
CHEMBL2069164
 IC50 6.7 6.7 200.0 1
Lysine-specific demethylase 5C
CHEMBL2163176
 IC50 6.7 5.3 200.0 3
Methylcytosine dioxygenase TET1
CHEMBL5465312
 IC50 6.37 6.37 426.6 1
Methylcytosine dioxygenase TET2
CHEMBL4523344
 IC50 6.26 5.8325 549.5 4
Methylcytosine dioxygenase TET1
CHEMBL4523402
 IC50 6.25 5.6633 562.3 3
Methylcytosine dioxygenase TET3
CHEMBL4879414
 IC50 6.01 5.79 977.2 2
Methylcytosine dioxygenase TET3
CHEMBL4879414
 EC50 5.92 5.915 1200.0 2
Unchecked
CHEMBL612545
 IC50 5.77 5.248 1700.0 5
RNA demethylase ALKBH5
CHEMBL3621037
 IC50 5.54 5.54 2900.0 1
Alpha-ketoglutarate-dependent dioxygenase FTO
CHEMBL2331065
 IC50 5.48 5.48 3300.0 3
Methylcytosine dioxygenase TET2
CHEMBL4523344
 EC50 5.16 5.16 6900.0 2
Methylcytosine dioxygenase TET1
CHEMBL4523402
 EC50 5.0 4.995 10000.0 2
Alpha-ketoglutarate-dependent dioxygenase AlkB
CHEMBL5291506
 IC50 4.99 4.99 10200.0 1
Egl nine homolog 1
CHEMBL5697
 IC50 4.84 4.83 14300.0 2
HCT-116
CHEMBL394
 IC50 4.55 4.55 28100.0 1
Unchecked
CHEMBL612545
 Kd 4.52 4.52 30000.0 1
Prolyl 4-hydroxylase
CHEMBL4523368
 IC50 4.33 4.33 47200.0 1
A549
CHEMBL392
 IC50 4.32 4.32 48200.0 1
Egl nine homolog 1
CHEMBL5697
 Kd 4.22 4.22 60000.0 1
MCF7
CHEMBL387
 IC50 4.18 4.18 66400.0 1
Lysine-specific demethylase 4A
CHEMBL5896
 EC50 4.06 4.06 87000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 6B IC50 = 100.0 nM 7.0 Inhibition of KDM6B (unknown origin) 26682034
Lysine-specific demethylase 6B IC50 = 140.0 nM 6.85 Inhibition of recombinant JMJD3 (unknown origin) incubated for 15 mins prior to ... 24325601
Lysine-specific demethylase 3A IC50 = 158.49 nM 6.8 Inhibition of KDM3A (unknown origin) 26682034
Lysine-specific demethylase 3A IC50 = 170.0 nM 6.77 Inhibition of recombinant JMJD1A (unknown origin) incubated for 15 mins prior to... 24325601
Lysine-specific demethylase 3A IC50 = 200.0 nM 6.7 Inhibition of KDM3A (unknown origin) expressed in Escherichia coli and measured ... 34762429
Lysine-specific demethylase 4E IC50 = 200.0 nM 6.7 Inhibition of human N-terminal His6-tagged KDM4E catalytic domain (1 to 337 resi... 26710088
Lysine-specific demethylase 6B IC50 = 200.0 nM 6.7 Inhibition of KDM6B (unknown origin) expressed in Escherichia coli and measured ... 34762429
Lysine-specific demethylase 6A IC50 = 200.0 nM 6.7 Inhibition of KDM6A (unknown origin) expressed in Escherichia coli using Biotin-... 34762429
Lysine-specific demethylase 4E IC50 = 200.0 nM 6.7 Inhibition of N-terminal His-6-tagged human JMJD2E (1 to 337 residues) expressed... -
Lysine-specific demethylase 5C IC50 = 200.0 nM 6.7 Inhibition of KDM5C (unknown origin) expressed in Escherichia coli and measured ... 34762429
Lysine-specific demethylase 4E IC50 = 200.0 nM 6.7 Inhibition of KDM4E (unknown origin) expressed in Escherichia coli and measured ... 34762429
Lysine-specific demethylase 4D IC50 = 200.0 nM 6.7 Inhibition of KDM4D (unknown origin) expressed in Escherichia coli and measured ... 34762429
Lysine-specific demethylase 4C IC50 = 200.0 nM 6.7 Inhibition of KDM4C (unknown origin) expressed in Escherichia coli and measured ... 34762429
Lysine-specific demethylase 4B IC50 = 200.0 nM 6.7 Inhibition of KDM4B (unknown origin) expressed in Escherichia coli and measured ... 34762429
Lysine-specific demethylase 2A IC50 = 200.0 nM 6.7 Inhibition of KDM2A (unknown origin) expressed in Escherichia coli and measured ... 34762429
Lysine-specific demethylase 4A IC50 = 200.0 nM 6.7 Inhibition of KDM4A (unknown origin) expressed in Escherichia coli and measured ... 34762429
Lysine-specific demethylase 4E IC50 = 300.0 nM 6.52 Inhibition of recombinant JMJD2E (unknown origin) incubated for 15 mins prior to... 24325601
Lysine-specific demethylase 4E IC50 = 316.23 nM 6.5 Inhibition of KDM4E (unknown origin) 26682034
Methylcytosine dioxygenase TET1 IC50 = 426.58 nM 6.37 Inhibition of recombinant mouse TET1 catalytic domain (E1367 to V2039 residues) ... 38262305
Methylcytosine dioxygenase TET2 IC50 = 549.54 nM 6.26 Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCId... 38262305

Literature References

PubMed DOI Target Context # Activities
38294854 10.1021/acs.jmedchem.3c01820 Methylcytosine dioxygenase TET2 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
24325601 10.1021/jm4012802 HeLa 4
38294854 10.1021/acs.jmedchem.3c01820 Unchecked 4
33691794 10.1186/s13148-021-01037-1 A549 4
26491978 10.1016/j.ejmech.2015.09.013 No relevant target 3
38294854 10.1021/acs.jmedchem.3c01820 Methylcytosine dioxygenase TET3 3
38294854 10.1021/acs.jmedchem.3c01820 Methylcytosine dioxygenase TET1 3
34865870 10.1016/j.ejmech.2021.113975 Unchecked 3
38262305 10.1016/j.bmc.2024.117597 Methylcytosine dioxygenase TET2 3
38262305 10.1016/j.bmc.2024.117597 Methylcytosine dioxygenase TET1 3
23234607 10.1021/jm301583m Egl nine homolog 1 3
23234607 10.1021/jm301583m Unchecked 3
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
30366254 10.1016/j.ejmech.2018.10.041 Plasmodium falciparum 2
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 4E 2
34843649 10.1021/acs.jmedchem.1c00605 Unchecked 2
24325601 10.1021/jm4012802 Lysine-specific demethylase 3A 1
24325601 10.1021/jm4012802 Lysine-specific demethylase 6B 1

Data from ChEMBL 36 via Core Engine