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Compound Detail

CHEMBL5080728

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O=C(O)c1c[nH]c(=S)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5080728
Phase Preclinical
Structure Type MOL
InChI Key XKHWTDCFQVKNHW-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

172.2
MW (Da)
0.13
ALogP
3
HBA
3
HBD
86.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C5H4N2O3S
MW 172.16
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness -0.82

Activity Summary

IC50 3 meas. best 4.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 3B
CHEMBL3784906
 IC50 4.27 4.27 53200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 3B IC50 = 53200.0 nM 4.27 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 U-87 MG 7
34843649 10.1021/acs.jmedchem.1c00605 Unchecked 3
34843649 10.1021/acs.jmedchem.1c00605 OCI-AML2 1
34843649 10.1021/acs.jmedchem.1c00605 HT-29 1
34843649 10.1021/acs.jmedchem.1c00605 MKN-45 1
34843649 10.1021/acs.jmedchem.1c00605 KARPAS-299 1
34843649 10.1021/acs.jmedchem.1c00605 HL-60 1
34843649 10.1021/acs.jmedchem.1c00605 NB-4 1
34843649 10.1021/acs.jmedchem.1c00605 U-937 1
34843649 10.1021/acs.jmedchem.1c00605 Kasumi 1 1
34843649 10.1021/acs.jmedchem.1c00605 MV4-11 1
34843649 10.1021/acs.jmedchem.1c00605 Hypoxia-inducible factor 1-alpha inhibitor 1
34843649 10.1021/acs.jmedchem.1c00605 Lysine-specific demethylase 6B 1
34843649 10.1021/acs.jmedchem.1c00605 Lysine-specific demethylase 5B 1
34843649 10.1021/acs.jmedchem.1c00605 Lysine-specific demethylase 4D 1
34843649 10.1021/acs.jmedchem.1c00605 Lysine-specific demethylase 4A 1
34843649 10.1021/acs.jmedchem.1c00605 Lysine-specific demethylase 3B 1
34843649 10.1021/acs.jmedchem.1c00605 Lysine-specific demethylase 2A 1
34843649 10.1021/acs.jmedchem.1c00605 OCI-AML-3 1

Data from ChEMBL 36 via Core Engine