Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5083418

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCCSc1ncc(C(=O)O)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5083418
Phase Preclinical
Structure Type MOL
InChI Key PMFBNJFKLMOVAV-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

228.3
MW (Da)
1.36
ALogP
4
HBA
2
HBD
83.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H12N2O3S
MW 228.27
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -1.52

Activity Summary

IC50 9 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 5.04 5.04 9100.0 1
Unchecked
CHEMBL612545
 IC50 4.88 4.88 13100.0 1
Lysine-specific demethylase 4D
CHEMBL6138
 IC50 4.81 4.81 15500.0 1
Hypoxia-inducible factor 1-alpha inhibitor
CHEMBL5909
 IC50 4.8 4.8 15900.0 1
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 4.67 4.67 21500.0 1
Lysine-specific demethylase 2A
CHEMBL1938210
 IC50 4.62 4.62 24200.0 1
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 4.37 4.37 43000.0 1
Lysine-specific demethylase 3B
CHEMBL3784906
 IC50 4.21 4.21 62100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 4A IC50 = 9100.0 nM 5.04 Inhibition of human N-terminal His6-tagged KDM4A (M1 to L359 residues) expressed... 34843649
Unchecked IC50 = 13100.0 nM 4.88 Inhibition of recombinant human MINA53 expressed in Escherichia coli BL21 (DE3) ... 34843649
Lysine-specific demethylase 4D IC50 = 15500.0 nM 4.81 Inhibition of human N-terminal His6-tagged KDM4D (M1 to G373 residues) expressed... 34843649
Hypoxia-inducible factor 1-alpha inhibitor IC50 = 15900.0 nM 4.8 Inhibition of human FIH using HLEVVKLLLEAGADVNAQDK-CONH2 as substrate preincubat... 34843649
Lysine-specific demethylase 5B IC50 = 21500.0 nM 4.67 Inhibition of human N-terminal His6-tagged KDM5B (L882 to S1761 residues) expres... 34843649
Lysine-specific demethylase 2A IC50 = 24200.0 nM 4.62 Inhibition of human N-terminal His6-tagged KDM2A (M1 to P517 residues) expressed... 34843649
Lysine-specific demethylase 6B IC50 = 43000.0 nM 4.37 Inhibition of human KDM6B (D1141 to R1641 residues) expressed in Escherichia col... 34843649
Lysine-specific demethylase 3B IC50 = 62100.0 nM 4.21 Inhibition of human N-terminal His6-tagged KDM3B (L882 to S1761 residues) expres... 34843649

Literature References

PubMed DOI Target Context # Activities
34843649 10.1021/acs.jmedchem.1c00605 Unchecked 2
34843649 10.1021/acs.jmedchem.1c00605 Hypoxia-inducible factor 1-alpha inhibitor 1
34843649 10.1021/acs.jmedchem.1c00605 Lysine-specific demethylase 2A 1
34843649 10.1021/acs.jmedchem.1c00605 Lysine-specific demethylase 3B 1
34843649 10.1021/acs.jmedchem.1c00605 Lysine-specific demethylase 4A 1
34843649 10.1021/acs.jmedchem.1c00605 Lysine-specific demethylase 4D 1
34843649 10.1021/acs.jmedchem.1c00605 Lysine-specific demethylase 5B 1
34843649 10.1021/acs.jmedchem.1c00605 Lysine-specific demethylase 6B 1

Data from ChEMBL 36 via Core Engine