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

CHEMBL5089117

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
CSc1ncc(C(=O)O)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5089117
Phase Preclinical
Structure Type MOL
InChI Key MOAJQWKFKCJUKP-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

186.2
MW (Da)
0.19
ALogP
4
HBA
2
HBD
83.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H6N2O3S
MW 186.19
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -1.40

Activity Summary

IC50 9 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.52 4.96 3000.0 2
Hypoxia-inducible factor 1-alpha inhibitor
CHEMBL5909
 IC50 4.82 4.82 15300.0 1
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 4.75 4.75 17600.0 1
Lysine-specific demethylase 4D
CHEMBL6138
 IC50 4.5 4.5 31900.0 1
Lysine-specific demethylase 2A
CHEMBL1938210
 IC50 4.16 4.16 69600.0 1
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 4.14 4.14 71600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of recombinant human MINA53 expressed in Escherichia coli BL21 (DE3) ... 34843649
Hypoxia-inducible factor 1-alpha inhibitor IC50 = 15300.0 nM 4.82 Inhibition of human FIH using HLEVVKLLLEAGADVNAQDK-CONH2 as substrate preincubat... 34843649
Lysine-specific demethylase 4A IC50 = 17600.0 nM 4.75 Inhibition of human N-terminal His6-tagged KDM4A (M1 to L359 residues) expressed... 34843649
Lysine-specific demethylase 4D IC50 = 31900.0 nM 4.5 Inhibition of human N-terminal His6-tagged KDM4D (M1 to G373 residues) expressed... 34843649
Unchecked IC50 = 40200.0 nM 4.4 Inhibition of recombinant human NO66 expressed in Escherichia coli BL21 (DE3) us... 34843649
Lysine-specific demethylase 2A IC50 = 69600.0 nM 4.16 Inhibition of human N-terminal His6-tagged KDM2A (M1 to P517 residues) expressed... 34843649
Lysine-specific demethylase 6B IC50 = 71600.0 nM 4.14 Inhibition of human KDM6B (D1141 to R1641 residues) expressed in Escherichia col... 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