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Compound Detail

CHEMBL4457629

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NCc1ncc(S(=O)(=O)c2ccc3ccccc3c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4457629
Phase Preclinical
Structure Type MOL
InChI Key VXKXYVIOPMTDAL-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
2.59
ALogP
5
HBA
1
HBD
73.0
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12N2O2S2
MW 304.40
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.40

Activity Summary

IC50 10 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysyl oxidase homolog 2
CHEMBL3714029
 IC50 7.05 6.2267 90.0 6
Protein-lysine 6-oxidase
CHEMBL2249
 IC50 5.85 5.85 1400.0 1
Protein-lysine 6-oxidase
CHEMBL3112375
 IC50 4.58 4.58 26000.0 1
Amine oxidase [copper-containing] 3
CHEMBL3437
 IC50 4.33 4.33 47100.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.29 4.29 51000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1278.48 ng.hr.mL-1 Mus musculus
Cmax 6350.0 nM Mus musculus
F - % Mus musculus
T1/2 0.8 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysyl oxidase homolog 2 IC50 = 90.0 nM 7.05 LOXL2 Enzyme Activity Assay (20 hours): 10. Incubate for 20 hrs at room temp on ... -
Lysyl oxidase homolog 2 IC50 = 120.0 nM 6.92 Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expr... 31430136
Lysyl oxidase homolog 2 IC50 = 280.0 nM 6.55 Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expr... 31430136
Lysyl oxidase homolog 2 IC50 = 690.0 nM 6.16 Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expr... 31430136
Lysyl oxidase homolog 2 IC50 = 770.0 nM 6.11 LOXL2 Enzyme Activity Assay (20 minutes): The following reagents were prepared:R... -
Protein-lysine 6-oxidase IC50 = 1400.0 nM 5.85 LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM C... -
Protein-lysine 6-oxidase IC50 = 26000.0 nM 4.58 LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method ... -
Lysyl oxidase homolog 2 IC50 = 27000.0 nM 4.57 LOXL2 Enzyme Activity Assay (a): LOXL2 batch is obtained from R&D systems/Bio-te... -
Amine oxidase [copper-containing] 3 IC50 = 47100.0 nM 4.33 Inhibition of recombinant human SSAO expressed in CHO cells using luminogenic MA... 31430136
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 51000.0 nM 4.29 Inhibition of human ERG expressed in CHOK1 cells by Qpatch electrophysiological ... 31430136

Literature References

PubMed DOI Target Context # Activities
31430136 10.1021/acs.jmedchem.9b01112 ADMET 7
31430136 10.1021/acs.jmedchem.9b01112 Lysyl oxidase homolog 2 5
31430136 10.1021/acs.jmedchem.9b01112 Amine oxidase [flavin-containing] A 1
31430136 10.1021/acs.jmedchem.9b01112 Amine oxidase [flavin-containing] B 1
31430136 10.1021/acs.jmedchem.9b01112 D-amino-acid oxidase 1
31430136 10.1021/acs.jmedchem.9b01112 Amine oxidase [copper-containing] 3 1
31430136 10.1021/acs.jmedchem.9b01112 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine