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Compound Detail

CHEMBL1383671

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Nc1cnccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1383671
Phase Preclinical
Structure Type MOL
InChI Key FYEQKMAVRYRMBL-UHFFFAOYSA-N
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

138.1
MW (Da)
0.36
ALogP
3
HBA
2
HBD
76.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H6N2O2
MW 138.13
Aromatic Rings 1
Heavy Atoms 10
NP-Likeness -0.25

Activity Summary

IC50 10 meas. best 6.3
Kd 2 meas. best 4.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 6.3 6.3 501.2 1
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 6.2 6.2 631.0 3
Lysine-specific demethylase 4E
CHEMBL1293226
 IC50 5.9 5.9 1258.9 1
Lysine-specific demethylase 4D
CHEMBL6138
 IC50 5.8 5.8 1584.9 3
Biliverdin-producing heme oxygenase
CHEMBL3988622
 Kd 4.47 4.47 33500.0 1
Heme oxygenase
CHEMBL1075209
 Kd 4.35 4.35 44700.0 1
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 4.2 4.2 63095.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 4A IC50 = 501.19 nM 6.3 Inhibition of KDM4A (unknown origin) by RFMS assay 26771203
Lysine-specific demethylase 4C IC50 = 630.96 nM 6.2 Inhibition of N-terminal his-tagged human KDM4C expressed in Escherichia coli BL... 26771203
Lysine-specific demethylase 4C IC50 = 630.96 nM 6.2 Inhibition of KDM4C (unknown origin) using H3K9Me3 peptide as substrate assessed... 26771107
Lysine-specific demethylase 4C IC50 = 630.96 nM 6.2 Inhibition of KDM4C (unknown origin) measured by RapidFire mass spectrometry (RF... 35838529
Lysine-specific demethylase 4E IC50 = 1258.93 nM 5.9 Inhibition of KDM4E (unknown origin) by RFMS assay 26771203
Lysine-specific demethylase 4D IC50 = 1584.89 nM 5.8 Inhibition of KDM4D (unknown origin) by RFMS assay 26771203
Lysine-specific demethylase 4D IC50 = 1584.89 nM 5.8 Inhibition of human KDM4D (11 to 341 residues) using H3K9Me3 peptide as substrat... 26771107
Lysine-specific demethylase 4D IC50 = 1584.89 nM 5.8 Inhibition of KDM4D (unknown origin) measured by RapidFire mass spectrometry (RF... 35838529
Biliverdin-producing heme oxygenase Kd = 33500.0 nM 4.47 Binding affinity to Neisseria meningitidis wild type apo heme oxygenase expresse... -
Heme oxygenase Kd = 44700.0 nM 4.35 Binding affinity to Pseudomonas aeruginosa MPAO1 wild type apo heme oxygenase by... -
Lysine-specific demethylase 6B IC50 = 63095.73 nM 4.2 Inhibition of KDM6B (unknown origin) by RFMS assay 26771203
Lysine-specific demethylase 6B IC50 = 63095.73 nM 4.2 Inhibition of human KDM6B catalytic domain using H3(20 to 36 residues)K27Me3 pep... 26771107

Literature References

PubMed DOI Target Context # Activities
26322531 10.1021/acs.jmedchem.5b00871 D-amino-acid oxidase 1
26322531 10.1021/acs.jmedchem.5b00871 D-aspartate oxidase 1
26771203 10.1021/acs.jmedchem.5b01538 Lysine-specific demethylase 4D 1
26771203 10.1021/acs.jmedchem.5b01538 Lysine-specific demethylase 4C 1
26771203 10.1021/acs.jmedchem.5b01538 Lysine-specific demethylase 4A 1
26771203 10.1021/acs.jmedchem.5b01538 Lysine-specific demethylase 4E 1
26771203 10.1021/acs.jmedchem.5b01538 Lysine-specific demethylase 6B 1
26771203 10.1021/acs.jmedchem.5b01538 Prolyl hydroxylase EGLN3 1
26771107 10.1021/acs.jmedchem.5b01537 Lysine-specific demethylase 4C 1
26771107 10.1021/acs.jmedchem.5b01537 Lysine-specific demethylase 6B 1
26771107 10.1021/acs.jmedchem.5b01537 Lysine-specific demethylase 4D 1
26771107 10.1021/acs.jmedchem.5b01537 Prolyl hydroxylase EGLN3 1
35838529 10.1021/acs.jmedchem.2c00680 Lysine-specific demethylase 4C 1
35838529 10.1021/acs.jmedchem.2c00680 Lysine-specific demethylase 4D 1

Data from ChEMBL 36 via Core Engine