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Compound Detail

CHEMBL3774692

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Nc1nc(-c2cc(C(=O)O)ccn2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3774692
Phase Preclinical
Structure Type MOL
InChI Key FAOZNCYQMCTIBT-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

221.2
MW (Da)
1.49
ALogP
5
HBA
2
HBD
89.1
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H7N3O2S
MW 221.24
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -1.05

Activity Summary

IC50 7 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5C
CHEMBL2163176
 IC50 7.92 7.92 12.0 1
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 7.92 7.92 12.0 1
Lysine-specific demethylase 3A
CHEMBL1938209
 IC50 7.24 7.24 57.0 1
Lysine-specific demethylase 4B
CHEMBL3313832
 IC50 7.08 7.08 83.0 1
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 6.7 6.7 200.0 1
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 6.0 6.0 1000.0 1
Lysine-specific demethylase 2A
CHEMBL1938210
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5B IC50 = 12.0 nM 7.92 Inhibition of KDM5B (unknown origin) using biotin-H3K4me3 as substrate preincuba... 26741168
Lysine-specific demethylase 5C IC50 = 12.0 nM 7.92 Inhibition of KDM5C (unknown origin) using biotin-H3K4me3 as substrate preincuba... 26741168
Lysine-specific demethylase 3A IC50 = 57.0 nM 7.24 Inhibition of KDM3A (unknown origin) using biotin-H3K9me2 (1 to 21 residues) as ... 26741168
Lysine-specific demethylase 4B IC50 = 83.0 nM 7.08 Inhibition of recombinant human N-terminal GST-tagged KDM4B (1 to 500 residues) ... 26741168
Lysine-specific demethylase 4A IC50 = 200.0 nM 6.7 Inhibition of human N-terminal His-tagged KDM4A (1 to 359 residues) expressed in... 26741168
Lysine-specific demethylase 6B IC50 = 1000.0 nM 6.0 Inhibition of KDM6B (unknown origin) using biotin-H3K27me3 (21 to 44 residues) a... 26741168
Lysine-specific demethylase 2A IC50 = 1200.0 nM 5.92 Inhibition of KDM2A (unknown origin) using biotin-H3K36me2 (28 to 48 residues) a... 26741168

Literature References

PubMed DOI Target Context # Activities
26741168 10.1021/acs.jmedchem.5b01635 Lysine-specific demethylase 4A 1
26741168 10.1021/acs.jmedchem.5b01635 Lysine-specific demethylase 4B 1
26741168 10.1021/acs.jmedchem.5b01635 Lysine-specific demethylase 5B 1
26741168 10.1021/acs.jmedchem.5b01635 Lysine-specific demethylase 5C 1
26741168 10.1021/acs.jmedchem.5b01635 ADMET 1
26741168 10.1021/acs.jmedchem.5b01635 Lysine-specific demethylase 2A 1
26741168 10.1021/acs.jmedchem.5b01635 Lysine-specific demethylase 3A 1
26741168 10.1021/acs.jmedchem.5b01635 Lysine-specific demethylase 6B 1

Data from ChEMBL 36 via Core Engine