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Compound Detail

CHEMBL5091848

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CCCCCCCCCSc1ncc(C(=O)O)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5091848
Phase Preclinical
Structure Type MOL
InChI Key XCYIDOVEKZFAQM-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
3.31
ALogP
4
HBA
2
HBD
83.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H22N2O3S
MW 298.41
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.02

Activity Summary

IC50 8 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hypoxia-inducible factor 1-alpha inhibitor
CHEMBL5909
 IC50 5.4 5.4 4000.0 1
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 4.87 4.87 13400.0 1
Lysine-specific demethylase 4D
CHEMBL6138
 IC50 4.7 4.7 19800.0 1
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 4.65 4.65 22600.0 1
Lysine-specific demethylase 2A
CHEMBL1938210
 IC50 4.23 4.23 58400.0 1
Unchecked
CHEMBL612545
 IC50 4.18 4.18 65400.0 1
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 4.17 4.17 67100.0 1
Lysine-specific demethylase 3B
CHEMBL3784906
 IC50 4.17 4.17 66800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hypoxia-inducible factor 1-alpha inhibitor IC50 = 4000.0 nM 5.4 Inhibition of human FIH using HLEVVKLLLEAGADVNAQDK-CONH2 as substrate preincubat... 34843649
Lysine-specific demethylase 4A IC50 = 13400.0 nM 4.87 Inhibition of human N-terminal His6-tagged KDM4A (M1 to L359 residues) expressed... 34843649
Lysine-specific demethylase 4D IC50 = 19800.0 nM 4.7 Inhibition of human N-terminal His6-tagged KDM4D (M1 to G373 residues) expressed... 34843649
Lysine-specific demethylase 5B IC50 = 22600.0 nM 4.65 Inhibition of human N-terminal His6-tagged KDM5B (L882 to S1761 residues) expres... 34843649
Lysine-specific demethylase 2A IC50 = 58400.0 nM 4.23 Inhibition of human N-terminal His6-tagged KDM2A (M1 to P517 residues) expressed... 34843649
Unchecked IC50 = 65400.0 nM 4.18 Inhibition of recombinant human MINA53 expressed in Escherichia coli BL21 (DE3) ... 34843649
Lysine-specific demethylase 3B IC50 = 66800.0 nM 4.17 Inhibition of human N-terminal His6-tagged KDM3B (L882 to S1761 residues) expres... 34843649
Lysine-specific demethylase 6B IC50 = 67100.0 nM 4.17 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