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Compound Detail

CHEMBL5089880

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O=C(O)c1cnc(SCCCCc2ccccc2)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5089880
Phase Preclinical
Structure Type MOL
InChI Key MPSRPXNJOFBAEI-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
2.58
ALogP
4
HBA
2
HBD
83.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16N2O3S
MW 304.37
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.13

Activity Summary

IC50 9 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.62 5.13 2400.0 2
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 4.84 4.84 14300.0 1
Hypoxia-inducible factor 1-alpha inhibitor
CHEMBL5909
 IC50 4.72 4.72 19200.0 1
Lysine-specific demethylase 4D
CHEMBL6138
 IC50 4.58 4.58 26000.0 1
Lysine-specific demethylase 6B
CHEMBL1938211
 IC50 4.34 4.34 45800.0 1
Lysine-specific demethylase 2A
CHEMBL1938210
 IC50 4.19 4.19 64000.0 1
Lysine-specific demethylase 3B
CHEMBL3784906
 IC50 4.18 4.18 65900.0 1
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 4.17 4.17 68200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2400.0 nM 5.62 Inhibition of recombinant human MINA53 expressed in Escherichia coli BL21 (DE3) ... 34843649
Lysine-specific demethylase 4A IC50 = 14300.0 nM 4.84 Inhibition of human N-terminal His6-tagged KDM4A (M1 to L359 residues) expressed... 34843649
Hypoxia-inducible factor 1-alpha inhibitor IC50 = 19200.0 nM 4.72 Inhibition of human FIH using HLEVVKLLLEAGADVNAQDK-CONH2 as substrate preincubat... 34843649
Unchecked IC50 = 22900.0 nM 4.64 Inhibition of recombinant human NO66 expressed in Escherichia coli BL21 (DE3) us... 34843649
Lysine-specific demethylase 4D IC50 = 26000.0 nM 4.58 Inhibition of human N-terminal His6-tagged KDM4D (M1 to G373 residues) expressed... 34843649
Lysine-specific demethylase 6B IC50 = 45800.0 nM 4.34 Inhibition of human KDM6B (D1141 to R1641 residues) expressed in Escherichia col... 34843649
Lysine-specific demethylase 2A IC50 = 64000.0 nM 4.19 Inhibition of human N-terminal His6-tagged KDM2A (M1 to P517 residues) expressed... 34843649
Lysine-specific demethylase 3B IC50 = 65900.0 nM 4.18 Inhibition of human N-terminal His6-tagged KDM3B (L882 to S1761 residues) expres... 34843649
Lysine-specific demethylase 5B IC50 = 68200.0 nM 4.17 Inhibition of human N-terminal His6-tagged KDM5B (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