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Compound Detail

CHEMBL3775889

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Cc1ccsc1CNc1cnccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3775889
Phase Preclinical
Structure Type MOL
InChI Key IDVBVEOFBRZZEI-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
2.76
ALogP
4
HBA
2
HBD
62.2
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H12N2O2S
MW 248.31
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.65

Activity Summary

IC50 9 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 4E
CHEMBL1293226
 IC50 7.3 7.3 50.1 1
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 7.1 6.15 79.4 2
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 7.0 7.0 100.0 1
Lysine-specific demethylase 4D
CHEMBL6138
 IC50 7.0 7.0 100.0 1
Lysine-specific demethylase 5C
CHEMBL2163176
 IC50 6.9 5.75 125.9 2
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 5.3 5.3 5011.9 1
Solute carrier organic anion transporter family member 1B1
CHEMBL1697668
 IC50 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 4E IC50 = 50.12 nM 7.3 Inhibition of KDM4E (unknown origin) using H3K9Me3 peptide as substrate assessed... 26771107
Lysine-specific demethylase 4C IC50 = 79.43 nM 7.1 Inhibition of KDM4C (unknown origin) using H3K9Me3 peptide as substrate assessed... 26771107
Lysine-specific demethylase 4D IC50 = 100.0 nM 7.0 Inhibition of human KDM4D (11 to 341 residues) using H3K9Me3 peptide as substrat... 26771107
Lysine-specific demethylase 4A IC50 = 100.0 nM 7.0 Inhibition of KDM4A (unknown origin) using H3K9Me3 peptide as substrate assessed... 26771107
Lysine-specific demethylase 5C IC50 = 125.89 nM 6.9 Inhibition of KDM5C catalytic domain (1 to 764 residues) (unknown origin) expres... 26771107
Lysine-specific demethylase 6B IC50 = 5011.87 nM 5.3 Inhibition of human KDM6B catalytic domain using H3(20 to 36 residues)K27Me3 pep... 26771107
Lysine-specific demethylase 4C IC50 = 6309.57 nM 5.2 Inhibition of full length human HALO-tagged KDM4C expressed in human U2OS cells ... 26771107
Solute carrier organic anion transporter family member 1B1 IC50 = 8000.0 nM 5.1 Inhibition of OATP1B1 (unknown origin) 26771107
Lysine-specific demethylase 5C IC50 = 25118.86 nM 4.6 Inhibition of full length human HALO-tagged KDM5C1 expressed in human U2OS cells... 26771107

Literature References

PubMed DOI Target Context # Activities
26771107 10.1021/acs.jmedchem.5b01537 Lysine-specific demethylase 4C 3
26771107 10.1021/acs.jmedchem.5b01537 Lysine-specific demethylase 5C 2
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
26771107 10.1021/acs.jmedchem.5b01537 Lysine-specific demethylase 4A 1
26771107 10.1021/acs.jmedchem.5b01537 Lysine-specific demethylase 4E 1
26771107 10.1021/acs.jmedchem.5b01537 Solute carrier organic anion transporter family member 1B1 1

Data from ChEMBL 36 via Core Engine